Gaussian 09 GINC-KIMIK2023 CBGUSER 000149298 EM64L-G09RevD.01 30-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 140.11669999999998 0 1 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s5;s6;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18110.inp" -scrdir="/scratch/" chk=000149298.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 000149298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 9 5 6 7 10 8 11 12 13 14 15 16 17 18 19 20 21 1.6311 1.4488 1.4489 1.7747 1.4249 1.5301 1.5228 1.0968 1.5231 1.0961 1.0969 1.0952 1.0957 1.094 1.0946 1.0944 1.0946 1.0919 1.0917 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 2 2 2 3 3 4 1 2 2 2 6 6 7 5 5 5 8 8 11 5 5 5 13 13 14 6 6 6 16 16 17 1 1 1 19 19 20 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 9 4 9 9 5 6 7 10 7 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 109.4585 109.467 96.5774 122.0134 108.1506 108.1539 118.5626 109.1396 108.8451 108.9831 111.2203 108.9274 109.6918 112.2569 109.9758 109.7344 109.2046 107.9991 107.5377 111.7955 110.6655 111.6371 108.1717 108.4408 105.89 110.9275 111.474 110.0919 108.3733 108.0596 107.7928 108.119 108.9079 108.9103 109.9953 109.994 110.8544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 2 2 3 3 3 4 4 4 1 1 1 2 2 2 7 7 7 10 10 10 2 2 2 6 6 6 10 10 10 5 5 5 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 9 9 9 9 9 9 9 9 9 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 5 5 5 19 20 21 19 20 21 19 20 21 6 7 10 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 68.08 -68.0738 -179.9998 -179.9699 -60.4723 60.5327 -66.9724 52.5252 173.5302 67.0225 -173.4799 -52.4749 -178.4483 59.9987 -59.6006 58.2821 -179.9193 -61.8185 178.3838 -59.8176 58.2831 -60.6002 61.1984 179.2991 44.4955 165.1461 -77.1813 -75.7804 44.8702 162.5428 163.653 -75.6964 41.9763 58.3204 -62.5487 177.8775 -63.9171 175.2138 55.64 179.4237 58.5546 -61.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3283 LenP2D= 11172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.86D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00297 0.00390 0.00460 0.00969 0.01259 0.03478 0.04144 0.04845 0.05048 0.05588 0.05613 0.05614 0.05699 0.06574 0.06649 0.07972 0.08078 0.08807 0.11168 0.12384 0.14979 0.15338 0.15699 0.15977 0.15997 0.16001 0.16004 0.16018 0.16111 0.16567 0.17762 0.19165 0.20000 0.21772 0.22255 0.23272 0.26934 0.29951 0.30715 0.32037 0.33901 0.34051 0.34056 0.34180 0.34252 0.34287 0.34339 0.34400 0.34553 0.34597 0.34623 0.35254 0.36587 0.42542 0.62701 0.94927 RFO step: Lambda=-3.72233180D-08. 1 2 0.00070624 0.00000030 0.00000024 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A37 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 3.52864 3.06634 3.05918 3.58291 2.83225 2.91698 2.90039 2.09805 2.91330 2.09487 2.09205 2.08689 2.08944 2.08659 2.09001 2.08531 2.08811 2.07610 2.07316 2.07426 1.89335 1.94398 1.64057 2.08868 1.93317 1.91198 1.98487 1.81389 1.92803 1.88014 1.98703 1.91367 1.93485 1.98740 1.86492 1.89286 1.92273 1.92779 1.86302 1.92970 1.92110 1.94330 1.89601 1.88603 1.88633 1.93991 1.93224 1.93543 1.88455 1.88243 1.88726 1.84989 1.85143 1.84794 1.97096 1.96617 1.96501 0.76809 -1.56612 2.74827 3.08857 -1.09518 0.99641 -1.24876 0.85067 2.94226 1.09243 -3.09133 -0.99973 -2.79698 1.34829 -0.76735 1.15649 -2.99976 -0.99728 -3.02820 -0.90128 1.10120 -0.84948 1.27745 -3.00325 1.03649 3.13134 -1.06035 -0.99650 1.09835 -3.09334 3.11933 -1.06901 1.02249 1.03439 -1.06003 3.12827 -1.06025 3.12851 1.03363 -3.11412 1.07464 -1.02024 -0.00006 0.00008 0.00008 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00011 0.00011 0.00011 0.00001 -0.00001 0.00001 -0.00005 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00006 0.00000 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00008 0.00000 0.00007 0.00002 -0.00001 0.00003 -0.00007 -0.00002 0.00004 -0.00008 0.00006 0.00009 -0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00008 -0.00009 0.00006 0.00006 0.00002 0.00043 0.00037 0.00041 -0.00006 -0.00002 -0.00008 -0.00010 -0.00006 -0.00013 -0.00006 -0.00002 -0.00008 -0.00078 -0.00070 -0.00077 -0.00029 -0.00037 -0.00031 -0.00032 -0.00040 -0.00034 -0.00030 -0.00038 -0.00032 -0.00091 -0.00094 -0.00090 -0.00088 -0.00092 -0.00087 -0.00087 -0.00091 -0.00087 -0.00026 -0.00026 -0.00028 -0.00022 -0.00021 -0.00023 -0.00022 -0.00021 -0.00023 -0.00009 0.00006 0.00005 -0.00005 0.00000 0.00004 0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00013 0.00002 0.00013 0.00007 0.00004 -0.00011 -0.00010 -0.00003 -0.00001 -0.00005 0.00010 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00006 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00009 0.00004 0.00003 -0.00002 -0.00009 -0.00017 -0.00017 -0.00011 -0.00052 -0.00047 -0.00050 -0.00060 -0.00054 -0.00058 -0.00058 -0.00052 -0.00056 -0.00012 -0.00022 -0.00015 0.00008 0.00008 0.00009 0.00010 0.00011 0.00011 0.00014 0.00015 0.00015 0.00042 0.00042 0.00040 0.00040 0.00040 0.00038 0.00033 0.00034 0.00031 0.00002 0.00005 0.00004 0.00003 0.00007 0.00005 0.00002 0.00005 0.00004 -0.00020 0.00017 0.00016 0.00006 0.00000 0.00003 0.00002 -0.00004 0.00007 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00016 0.00004 0.00010 0.00012 0.00004 -0.00015 -0.00009 -0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00004 0.00003 -0.00003 0.00003 -0.00005 -0.00003 0.00005 -0.00007 0.00004 0.00007 -0.00001 0.00001 -0.00004 0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00005 0.00009 0.00004 -0.00007 0.00026 0.00020 0.00030 -0.00058 -0.00048 -0.00059 -0.00070 -0.00061 -0.00071 -0.00063 -0.00054 -0.00064 -0.00091 -0.00092 -0.00093 -0.00022 -0.00029 -0.00023 -0.00022 -0.00030 -0.00024 -0.00015 -0.00023 -0.00016 -0.00049 -0.00052 -0.00050 -0.00048 -0.00052 -0.00050 -0.00054 -0.00057 -0.00055 -0.00025 -0.00021 -0.00024 -0.00019 -0.00015 -0.00018 -0.00020 -0.00017 -0.00020 3.52844 3.06651 3.05934 3.58297 2.83226 2.91701 2.90041 2.09801 2.91337 2.09485 2.09204 2.08688 2.08943 2.08661 2.09002 2.08529 2.08811 2.07608 2.07317 2.07427 1.89319 1.94402 1.64067 2.08880 1.93321 1.91183 1.98478 1.81388 1.92802 1.88008 1.98705 1.91368 1.93489 1.98743 1.86489 1.89290 1.92267 1.92777 1.86307 1.92963 1.92114 1.94337 1.89600 1.88605 1.88629 1.93993 1.93221 1.93544 1.88453 1.88242 1.88729 1.84986 1.85145 1.84789 1.97105 1.96621 1.96494 0.76835 -1.56592 2.74857 3.08800 -1.09567 0.99582 -1.24946 0.85006 2.94155 1.09179 -3.09187 -1.00038 -2.79789 1.34737 -0.76828 1.15628 -3.00005 -0.99751 -3.02843 -0.90157 1.10097 -0.84963 1.27723 -3.00342 1.03600 3.13082 -1.06085 -0.99698 1.09784 -3.09384 3.11879 -1.06958 1.02193 1.03415 -1.06024 3.12803 -1.06043 3.12836 1.03345 -3.11432 1.07448 -1.02044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000015 0.002254 0.000706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.974849e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 9 5 6 7 10 8 11 12 13 14 15 16 17 18 19 20 21 1.8673 1.6226 1.6188 1.896 1.4988 1.5436 1.5348 1.1102 1.5417 1.1086 1.1071 1.1043 1.1057 1.1042 1.106 1.1035 1.105 1.0986 1.0971 1.0977 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A37 2 2 2 3 3 4 1 2 2 2 6 6 7 5 5 5 8 8 11 5 5 5 13 13 14 6 6 6 16 16 17 1 1 1 19 19 20 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 9 4 9 9 5 6 7 10 7 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 108.4809 111.3818 93.9975 119.6723 110.7626 109.5484 113.7247 103.9283 110.4679 107.7239 113.8486 109.6454 110.8585 113.8696 106.8522 108.4531 110.164 110.4543 106.7431 110.5639 110.0709 111.3431 108.6334 108.0618 108.0789 111.1485 110.7094 110.8921 107.9769 107.8553 108.1319 105.9907 106.0792 105.879 112.9279 112.653 112.5868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 9 2 2 2 3 3 3 4 4 4 1 1 1 2 2 2 7 7 7 10 10 10 2 2 2 6 6 6 10 10 10 5 5 5 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 9 9 9 9 9 9 9 9 9 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 5 5 5 19 20 21 19 20 21 19 20 21 6 7 10 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 44.0086 -89.7321 157.4643 176.9622 -62.7494 57.0901 -71.5487 48.7398 168.5792 62.5916 -177.12 -57.2805 -160.2552 77.2512 -43.966 66.2623 -171.8738 -57.1402 -173.5032 -51.6393 63.0943 -48.6714 73.1926 -172.0738 59.3867 179.4127 -60.7534 -57.095 62.9309 -177.2352 178.7243 -61.2498 58.5841 59.2664 -60.7355 179.2367 -60.7477 179.2505 59.2226 -178.4258 61.5724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.11669999999998 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s5;s6;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631102 0.000000 1.448774 2.516713 0.000000 1.448861 2.516915 2.534493 0.000000 2.629329 1.424921 3.157201 3.157356 0.000000 3.950542 2.408575 4.502652 4.524825 1.530084 0.000000 3.055579 2.398139 3.791895 2.837711 1.522792 2.519279 0.000000 4.427506 2.903510 4.733727 5.365915 2.535062 1.523141 3.881836 0.000000 1.774722 2.544267 2.617347 2.617467 3.926329 4.882679 4.518375 5.015096 0.000000 2.861103 2.061600 2.849087 3.557048 1.096822 2.152419 2.155810 2.773600 4.308166 0.000000 4.778344 3.357339 5.200741 5.219454 2.165264 1.096065 2.763403 2.149333 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0.15582 0.12991 0.04404 -0.26505 -0.01989 0.02676 0.01575 -0.03670 -0.13782 -0.08981 -0.00710 -0.19160 0.01097 -0.00009 0.00587 0.00455 -0.00618 -0.00902 -0.01680 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74094 1.22754 0.97474 1.00693 1.18417 0.30184 1.79708 1.80080 1.80062 0.20926 0.20786 0.20766 0.70747 0.75860 0.75678 0.45943 0.34663 0.30208 1.13231 0.85936 0.92961 0.96588 0.96692 1.23904 1.25580 0.21767 0.44694 0.46718 1.13256 0.85903 0.96018 1.01443 1.19987 1.21679 0.98725 0.44949 0.44898 0.27525 1.13254 0.85904 0.95916 1.01769 1.18207 1.03230 1.19425 0.43161 0.29465 0.43578 1.17440 0.81411 0.74921 0.50247 0.80111 0.84000 0.92732 0.00904 0.00756 0.13305 1.17426 0.81421 0.72817 0.59858 0.86535 0.88827 0.92558 0.11339 0.08777 0.18770 1.17418 0.81430 0.72570 0.68425 0.94087 0.86775 0.93421 0.20274 0.12603 0.22633 1.17420 0.81436 0.72573 0.67451 0.92826 0.87499 0.92442 0.22306 0.13417 0.22034 1.17410 0.81424 0.73459 0.75629 0.95584 0.89829 0.93033 0.19908 0.14196 0.16439 0.52045 0.24697 0.51561 0.27276 0.51568 0.27127 0.50935 0.25384 0.51332 0.27273 0.51256 0.23896 0.51507 0.27357 0.51309 0.25063 0.51532 0.26569 0.50231 0.22009 0.50208 0.22029 0.50223 0.22103 1.8355 1.7058 -2.0046 3.2089 -60.2568 -63.2700 -66.3729 -8.1213 5.7775 -4.2191 3.0431 0.0299 -3.0730 -8.1213 5.7775 -4.2191 18.3308 1.5915 -9.1899 7.2938 13.3514 -9.0777 13.0967 -3.4561 0.3216 7.6594 -1267.3775 -510.1727 -228.4341 -36.1419 8.6978 -14.2585 -1.3834 13.1598 1.1181 -311.1511 -270.7493 -124.5980 -18.2340 -1.3917 4.4061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.11669999999998 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s5;s6;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.867276 0.000000 1.622639 2.835590 0.000000 1.618849 2.882972 2.802565 0.000000 2.825775 1.498763 3.181461 3.674543 0.000000 4.106200 2.396400 4.460940 5.060393 1.543597 0.000000 3.416282 2.492134 3.919148 3.586544 1.534820 2.579565 0.000000 4.500877 2.973942 4.614178 5.789854 2.585594 1.541652 3.957734 0.000000 1.895994 2.752295 2.899823 2.875670 4.126357 4.975528 4.988902 4.939514 0.000000 2.852408 2.119447 2.600581 3.898231 1.110239 2.183495 2.191295 2.754821 4.256350 0.000000 4.937707 3.354310 5.109320 5.777934 2.145634 1.108558 2.724973 2.187193 5.996064 2.566528 0.000000 4.428747 2.577831 5.119443 5.190250 2.165661 1.107064 2.839415 2.189779 5.104915 3.084112 1.778084 0.000000 3.876341 2.747528 4.714076 3.829182 2.183102 2.821805 1.104332 4.293468 5.220311 3.108636 3.030278 2.634704 0.000000 4.367479 3.451393 4.581674 4.561414 2.177838 2.860187 1.105682 4.249097 5.993798 2.540195 2.554500 3.257907 1.795091 0.000000 3.037889 2.770140 3.514433 2.856332 2.192822 3.536824 1.104177 4.772374 4.796836 2.541646 3.759554 3.826498 1.787421 1.788707 0.000000 4.629201 3.429422 4.347042 6.015640 2.854662 2.197773 4.249804 1.105985 5.198601 2.573456 2.548186 3.113913 4.822318 4.403499 4.951234 0.000000 4.064138 2.655937 4.344198 5.437369 2.858179 2.190342 4.315311 1.103501 4.119170 3.079874 3.106609 2.549236 4.575255 4.840380 4.991929 1.787250 0.000000 5.560956 3.947993 5.714998 6.810262 3.539445 2.193772 4.765618 1.104981 5.866775 3.783219 2.534070 2.532897 4.963671 4.940718 5.679902 1.787066 1.788192 0.000000 2.439141 3.733300 3.177649 3.077118 5.032022 6.000008 5.780292 5.957196 1.098623 5.043879 6.986309 6.170627 6.057545 6.774552 5.418326 6.115929 5.145771 6.904990 0.000000 2.439373 2.865621 3.000785 3.763858 4.120224 4.732246 5.257147 4.369745 1.097067 4.130679 5.765739 4.964211 5.569233 6.176346 5.233427 4.552390 3.461532 5.247326 1.830192 0.000000 2.436894 2.803567 3.773387 3.032712 4.294152 4.998069 5.026121 5.092830 1.097650 4.686503 6.055827 4.885066 5.020212 6.092537 4.918896 5.565778 4.242486 5.920905 1.827763 1.825764 0.000000 1.9518925 0.8602848 0.7272850 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3255 LenP2D= 10905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.36D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -820.081407008419 -820.132656249548 -0.051249241130 -820.461063418742 -0.328407169194 -819.672062126273 0.789001292469 -820.533927441350 -0.861865315077 -820.615776531155 -0.081849089806 -820.618134142182 -0.002357611027 -820.618517067672 -0.000382925489 -820.618631792054 -0.000114724382 -820.618634228926 -0.000002436872 -820.618589040247 0.000045188679 -820.618589123114 -0.000000082867 -820.618589136534 -0.000000013420 -820.618589160186 -0.000000023652 -820.618589166159 -0.000000005972 -820.618589166495 -0.000000000337 -820.618589166505 -0.000000000010 -820.618589166509 -0.000000000003 -820.618589167 18 8.193606721129e+02 -3.202769518522e+03 9.284915106032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29201385. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.22125337e-01 6.71122277e-01 -7.88669722e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000988301 0.081572596 -0.070770812 0.064193980 0.041099055 -0.039131836 -0.023416890 0.038349234 0.175795374 -0.061777191 -0.159488930 -0.057678908 0.028681794 -0.030266482 0.008738922 -0.005860564 0.011691750 -0.004452306 0.004377334 -0.015456433 0.006309420 0.003819074 0.004640307 0.000262017 -0.011446160 0.030466004 -0.024751125 0.000517144 0.002481490 0.009090411 0.000385889 -0.006789921 0.003764389 -0.001170462 -0.004993851 -0.006451754 -0.001080916 0.000655072 -0.004180570 0.007117928 -0.001803828 0.000602473 -0.005535003 -0.002987675 0.000146385 -0.000174332 0.002748744 0.007156079 -0.004478493 0.003129974 -0.001767980 0.006442890 0.003142618 -0.001304103 -0.004766561 -0.001387255 0.001828697 0.001904026 0.003688183 0.000827621 0.001278211 -0.000490654 -0.004032395 0.175795374 0.037598329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.699932056398 -820.699976280167 -0.000044223769 -820.699973972415 0.000002307752 -820.699976621755 -0.000002649340 -820.700025253429 -0.000048631674 -820.700025107213 0.000000146216 -820.700025176133 -0.000000068919 -820.700025411977 -0.000000235845 -820.700025432918 -0.000000020940 -820.700025436756 -0.000000003838 -820.700025436969 -0.000000000213 -820.700025437003 -0.000000000034 -820.700025437000 0.000000000003 -820.700025437 13 8.176242788249e+02 -3.124122393176e+03 8.908023110806e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29197826. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -88.313528 -18.802654 -18.783017 -18.781529 -9.963673 -9.962574 -9.906637 -9.888963 -9.887630 -7.904384 -5.924049 -5.922956 -5.921501 -0.997791 -0.917928 -0.895733 -0.739482 -0.712779 -0.661782 -0.605218 -0.571865 -0.521047 -0.480880 -0.448272 -0.441299 -0.421813 -0.401794 -0.397280 -0.389636 -0.386767 -0.369305 -0.341812 -0.321509 -0.314649 -0.307688 -0.299041 -0.266964 -0.260517 -0.258851 -0.253284 -0.239706 -0.119573 -0.060287 -0.017711 0.014118 0.063206 0.088365 0.091690 0.101964 0.125487 0.127388 0.135247 0.144274 0.148757 0.163498 0.168696 0.179678 0.188349 0.195041 0.203838 0.215135 0.223029 0.228385 0.236461 0.254509 0.266306 0.293507 0.305007 0.323224 0.340698 0.348928 0.392710 0.410393 0.432651 0.457014 0.475245 0.486104 0.520211 0.580228 0.620174 0.626810 0.653185 0.690033 0.737439 0.738596 0.762884 0.786488 0.832558 0.841560 0.862850 0.884562 0.945983 0.964050 1.010763 1.021044 1.038961 1.042254 1.068995 1.078036 1.089348 1.096386 1.138363 1.144435 1.195889 1.235168 1.348422 1.359595 1.441147 1.647440 5.027068 5.047180 5.124050 7.215382 22.461359 22.495566 22.586411 22.630188 22.651463 41.386728 41.400251 41.480173 191.433345 121.098430 29.118543 29.119036 29.118794 15.953807 15.960584 15.957812 15.956066 15.957569 18.407224 17.470211 17.475258 17.476893 2.573576 2.648871 2.873356 1.801008 1.573829 1.406637 2.357523 1.641615 1.554874 1.649301 1.967745 1.554856 1.101087 1.389831 1.732348 1.451309 1.296162 1.218723 1.330089 1.463609 1.305637 1.342333 1.249548 2.217342 2.190775 2.153946 2.293532 2.402454 3.405997 2.993605 2.637770 2.919373 1.597505 1.212747 1.335963 1.280550 1.201167 0.996111 1.123996 1.262703 1.307607 1.081120 0.989289 1.129736 1.054130 1.157138 1.192031 1.298372 1.312230 1.339179 1.420422 1.438755 1.440169 1.505284 1.428962 1.822602 1.610666 1.853252 1.819362 2.163955 2.526519 2.496234 2.452832 2.228516 2.406213 2.595384 2.457634 2.487994 2.527969 2.689015 2.494093 2.724185 2.715264 2.652416 2.763730 2.771951 3.048166 3.040793 3.051624 3.098840 2.962965 2.705121 2.640491 2.658388 2.868765 2.575257 2.918716 2.611550 2.687834 2.700388 2.698641 2.870447 3.840178 3.752707 4.630646 5.083852 13.849588 13.873327 13.802341 29.679404 57.415035 57.395231 57.405180 57.380976 57.379583 105.858013 105.856741 105.847725 495.197841 8.176242788249D+02 PT884.300S 2017-07-30T20:03:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O C C C C C H H H H H H H H H H H H 1.209581 -0.480693 -0.543840 -0.539099 0.041742 -0.383267 -0.696364 -0.694035 -0.769122 0.232582 0.211623 0.213046 0.236815 0.213952 0.248480 0.211356 0.236282 0.218991 0.277607 0.277624 0.276738 0.00000 -9.96257 -9.90664 -9.88896 -9.88763 -7.90438 -5.92405 -5.92296 -5.92150 -0.99779 -0.91793 -0.89573 -0.73948 -0.71278 -0.66178 -0.60522 -0.57187 -0.52105 -0.48088 -0.44827 -0.44130 -0.42181 -0.40179 -0.39728 -0.38964 -0.38677 -0.36930 -0.34181 -0.32151 -0.31465 -0.30769 -0.29904 -0.26696 -0.26052 -0.25885 -0.25328 -0.23971 -0.11957 -0.06029 -0.01771 0.01412 0.06321 0.08836 0.09169 0.10196 0.12549 0.12739 0.13525 0.14427 0.14876 0.16350 0.16870 0.17968 0.18835 0.19504 0.20384 0.21513 0.22303 0.22839 0.23646 0.25451 0.26631 0.29351 0.30501 0.32322 0.34070 0.34893 0.39271 0.41039 0.43265 0.45701 0.47524 0.48610 0.52021 0.58023 0.62017 0.62681 0.65319 0.69003 0.73744 0.73860 0.76288 0.78649 0.83256 0.84156 0.86285 0.88456 0.94598 0.96405 1.01076 1.02104 1.03896 1.04225 1.06899 1.07804 1.08935 1.09639 1.13836 1.14444 1.19589 1.23517 1.34842 1.35959 1.44115 1.64744 5.02707 5.04718 5.12405 7.21538 22.46136 22.49557 22.58641 22.63019 22.65146 41.38673 41.40025 41.48017 191.43334 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 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 -88.31353 -18.80265 -18.78302 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74109 1.22731 0.97802 1.00538 1.17327 0.51360 1.79604 1.79724 1.79631 0.21018 0.20891 0.20857 0.67249 0.70454 0.69652 0.49561 0.40190 0.32366 1.13270 0.85906 0.96296 0.97203 0.90705 1.25931 1.13806 0.28997 0.47461 0.43716 1.13289 0.85889 0.98169 1.02045 1.19077 1.22759 0.83569 0.49010 0.50472 0.28640 1.13289 0.85888 0.98260 1.01823 1.07149 0.99161 1.19092 0.42123 0.36939 0.47327 1.17452 0.81407 0.75057 0.54140 0.77661 0.86209 0.88195 0.01235 0.02216 0.12460 1.17430 0.81423 0.72763 0.61545 0.85727 0.87699 0.92225 0.11119 0.07471 0.18929 1.17423 0.81434 0.72640 0.68950 0.93258 0.85849 0.92900 0.23029 0.11071 0.21561 1.17424 0.81438 0.72491 0.68487 0.92428 0.86361 0.91818 0.22760 0.13518 0.21801 1.17431 0.81424 0.73967 0.79001 0.95808 0.81306 0.91960 0.20895 0.13108 0.18069 0.51162 0.25395 0.51033 0.28900 0.51096 0.27294 0.50777 0.26901 0.50781 0.28402 0.50762 0.24524 0.51019 0.27820 0.50964 0.26165 0.51070 0.27207 0.50064 0.21757 0.50040 0.21548 0.49976 0.21043 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O C C C C C H H H H H H H H H H H H 1.049355 -0.432906 -0.529188 -0.510504 0.039686 -0.363325 -0.681144 -0.685260 -0.729688 0.234427 0.200669 0.216100 0.223219 0.208166 0.247135 0.211608 0.228711 0.217228 0.281785 0.284120 0.289807 0.00000 7.47654535e-01 1.01522318e+00 -7.06857096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9003 2.5804 -1.7967 3.6740 -61.1937 -61.0826 -67.5772 -10.6133 5.1440 -4.1943 2.0908 2.2019 -4.2927 -10.6133 5.1440 -4.1943 33.4009 8.9427 -3.9127 9.1243 23.9346 -4.2171 15.9288 0.1383 1.4178 7.9084 -1395.9517 -582.4056 -254.0389 -49.6225 -2.1607 -7.4821 5.2701 12.2219 8.5495 -333.7360 -287.1633 -138.8521 -17.1549 0.2715 1.7561 0 -820.7000254 4.122E-9 2.389E-5 1.5544666,1.6370632,-3.1915298,-7.8907658,3.8244037,-3.1183826 C01 [X(C5H12O3S1)] 0.7476545 1.0152232 -0.7068571 @ 0.000089800 0.000039087 -0.000075255 -0.000051558 0.000010649 0.000034493 0.000023741 0.000019516 0.000074900 -0.000049004 -0.000059550 -0.000036996 -0.000002432 -0.000016240 0.000009822 0.000003826 -0.000009016 -0.000010993 -0.000002692 -0.000004372 -0.000000140 0.000008493 0.000020930 -0.000000164 -0.000026098 -0.000012097 0.000014896 0.000000885 0.000003221 -0.000009411 -0.000004491 0.000006163 0.000001325 -0.000000287 0.000003553 -0.000000593 0.000004513 0.000003456 0.000001881 -0.000000448 -0.000001114 -0.000001155 -0.000003991 -0.000003015 0.000001858 -0.000002452 0.000005209 0.000004251 -0.000001159 -0.000006274 0.000003551 0.000000664 0.000003124 0.000003421 0.000000013 -0.000010581 -0.000004969 0.000002003 0.000003992 -0.000005134 0.000010673 0.000003358 -0.000005588 140.11669999999998 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s5;s6;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000149298 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H12O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.11669999999998 0 1 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s5;s6;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18708.inp" -scrdir="/scratch/" chk=000149298-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 000149298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000176 0.000048 0.086882 0.022453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.757664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 594.9957897439 122 276 122 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 140.11669999999998 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s5;s6;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.867276 0.000000 1.622638 2.835590 0.000000 1.618849 2.882971 2.802565 0.000000 2.825774 1.498763 3.181461 3.674543 0.000000 4.106199 2.396400 4.460940 5.060393 1.543597 0.000000 3.416281 2.492133 3.919148 3.586543 1.534819 2.579565 0.000000 4.500877 2.973942 4.614178 5.789854 2.585593 1.541651 3.957733 0.000000 1.895994 2.752295 2.899823 2.875670 4.126357 4.975527 4.988902 4.939513 0.000000 2.852408 2.119448 2.600582 3.898231 1.110239 2.183495 2.191295 2.754820 4.256350 0.000000 4.937708 3.354311 5.109321 5.777934 2.145634 1.108559 2.724974 2.187193 5.996064 2.566528 0.000000 4.428747 2.577831 5.119443 5.190250 2.165661 1.107064 2.839415 2.189778 5.104914 3.084111 1.778084 0.000000 3.876341 2.747528 4.714076 3.829182 2.183102 2.821805 1.104333 4.293468 5.220310 3.108637 3.030279 2.634704 0.000000 4.367479 3.451393 4.581674 4.561414 2.177838 2.860187 1.105682 4.249097 5.993798 2.540196 2.554500 3.257907 1.795092 0.000000 3.037889 2.770141 3.514434 2.856332 2.192822 3.536824 1.104178 4.772374 4.796836 2.541647 3.759555 3.826498 1.787422 1.788707 0.000000 4.629201 3.429423 4.347042 6.015640 2.854662 2.197773 4.249804 1.105985 5.198601 2.573456 2.548187 3.113913 4.822319 4.403499 4.951234 0.000000 4.064138 2.655938 4.344198 5.437369 2.858179 2.190343 4.315311 1.103501 4.119169 3.079874 3.106610 2.549236 4.575256 4.840380 4.991930 1.787250 0.000000 5.560956 3.947994 5.714998 6.810262 3.539445 2.193772 4.765618 1.104982 5.866775 3.783218 2.534070 2.532897 4.963671 4.940717 5.679902 1.787066 1.788193 0.000000 2.439141 3.733300 3.177648 3.077118 5.032022 6.000007 5.780291 5.957195 1.098624 5.043879 6.986309 6.170626 6.057545 6.774551 5.418326 6.115929 5.145771 6.904990 0.000000 2.439373 2.865621 3.000785 3.763858 4.120224 4.732246 5.257146 4.369744 1.097066 4.130679 5.765739 4.964210 5.569232 6.176345 5.233427 4.552390 3.461531 5.247326 1.830192 0.000000 2.436894 2.803566 3.773386 3.032712 4.294152 4.998068 5.026120 5.092829 1.097650 4.686503 6.055827 4.885065 5.020212 6.092537 4.918896 5.565777 4.242486 5.920905 1.827763 1.825764 0.000000 C5H12O3S 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 0 140.11669999999998 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s5;s6;s1;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9518926 0.8602849 0.7272851 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= 3403 NPrTT= 16514 LenC2= 3255 LenP2D= 10905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.36D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -820.124638255655 -820.299313717208 -0.174675461553 -819.771323998070 0.527989719138 -820.102214245850 -0.330890247780 -820.641587838977 -0.539373593128 -820.581285790647 0.060302048330 -820.570594516298 0.010691274349 -820.697342614724 -0.126748098426 -820.699897261915 -0.002554647191 -820.699971456091 -0.000074194175 -820.699977383460 -0.000005927370 -820.699978849902 -0.000001466442 -820.700022269073 -0.000043419171 -820.700022264226 0.000000004847 -820.700022159517 0.000000104710 -820.700022373931 -0.000000214415 -820.700022386082 -0.000000012151 -820.700022386914 -0.000000000832 -820.700022387254 -0.000000000340 -820.700022387298 -0.000000000043 -820.700022387289 0.000000000009 -820.700022387 21 8.176243033831e+02 -3.124122420863e+03 8.908023053485e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29198030. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29192098. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.03D-15 1.52D-09 XBig12= 2.07D+02 6.85D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.03D-15 1.52D-09 XBig12= 1.40D+02 2.66D+00. 63 vectors produced by pass 2 Test12= 5.03D-15 1.52D-09 XBig12= 4.50D-01 1.31D-01. 63 vectors produced by pass 3 Test12= 5.03D-15 1.52D-09 XBig12= 1.02D-04 1.41D-03. 32 vectors produced by pass 4 Test12= 5.03D-15 1.52D-09 XBig12= 1.27D-08 1.76D-05. 4 vectors produced by pass 5 Test12= 5.03D-15 1.52D-09 XBig12= 7.00D-13 9.60D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 288 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.555 -2.016 89.546 -2.393 -0.270 78.495 199.901 22.592 164.182 0.228 -14.335 190.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT541.700S 2017-07-30T20:06:43.000+02:00 -88.31353 -18.80265 -18.78301 -18.78153 -9.96368 -9.96257 -9.90664 -9.88896 -9.88763 -7.90439 -5.92405 -5.92296 -5.92150 -0.99779 -0.91793 -0.89573 -0.73948 -0.71278 -0.66178 -0.60522 -0.57187 -0.52105 -0.48088 -0.44827 -0.44130 -0.42181 -0.40179 -0.39728 -0.38964 -0.38677 -0.36930 -0.34181 -0.32151 -0.31465 -0.30769 -0.29904 -0.26696 -0.26052 -0.25885 -0.25328 -0.23971 -0.11957 -0.06029 -0.01771 0.01412 0.06320 0.08837 0.09169 0.10197 0.12549 0.12740 0.13525 0.14427 0.14875 0.16350 0.16870 0.17968 0.18835 0.19504 0.20384 0.21514 0.22303 0.22837 0.23644 0.25451 0.26630 0.29351 0.30502 0.32322 0.34071 0.34893 0.39271 0.41040 0.43265 0.45704 0.47525 0.48613 0.52023 0.58025 0.62018 0.62681 0.65319 0.69003 0.73744 0.73858 0.76290 0.78649 0.83255 0.84157 0.86286 0.88456 0.94599 0.96405 1.01075 1.02105 1.03896 1.04226 1.06899 1.07803 1.08936 1.09639 1.13837 1.14443 1.19589 1.23517 1.34842 1.35960 1.44115 1.64743 5.02707 5.04718 5.12404 7.21538 22.46136 22.49557 22.58641 22.63019 22.65146 41.38673 41.40025 41.48017 191.43334 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 S O O O C C C C C H H H H H H H H H H H H 1.049355 -0.432925 -0.529208 -0.510512 0.039878 -0.363432 -0.681105 -0.685242 -0.729717 0.234375 0.200686 0.216118 0.223196 0.208158 0.247115 0.211591 0.228716 0.217222 0.281799 0.284116 0.289817 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O O C C C C C 1.049355 -0.432925 -0.529208 -0.510512 0.274253 0.053371 -0.002636 -0.027712 0.126014 0.00000 -7.04616401e-01 -1.08599711e+00 -6.43103866e-01 1.10555323e+02 -2.01606435e+00 8.95459005e+01 -2.39270020e+00 -2.69856907e-01 7.84948159e+01 -4.6654 -0.0013 0.0028 0.0029 5.5223 9.9867 30.9594 53.9746 98.6175 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 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 30.6524 53.8764 98.5787 118.0720 157.9745 172.7099 184.2531 199.8085 215.4392 239.6141 294.4431 308.3630 338.4921 383.0860 413.4700 474.9064 558.7331 598.6622 743.4847 806.4593 834.7097 850.9318 910.0260 966.5399 990.5157 996.8533 1035.3076 1040.0343 1109.0219 1124.5412 1169.6147 1259.8707 1298.9612 1314.8971 1324.6850 1351.6294 1391.2736 1392.9109 1416.0131 1417.5756 1450.1257 1464.6655 1473.4145 1475.2903 1486.5518 2979.4360 2984.2460 2985.7319 2988.2837 3040.3996 3040.6070 3078.6676 3084.8687 3093.1197 3094.1192 3188.8332 3197.8061 4.0401 4.1175 2.2373 2.9163 1.0786 2.2563 1.5009 2.0493 1.6621 2.4359 4.1259 4.5164 6.8255 3.5656 4.7395 2.9258 5.0762 8.2821 1.9922 1.7280 7.7229 2.2727 2.8724 1.3051 1.3211 1.3523 2.1452 2.8057 1.7502 2.3343 2.0885 1.2112 1.2850 1.1352 1.1726 1.5665 1.2091 1.2196 1.0521 1.0507 1.0746 1.0520 1.0504 1.0426 1.0504 1.0744 1.0522 1.0431 1.0472 1.0971 1.0275 1.0996 1.0991 1.1001 1.1004 1.1077 1.1077 0.0022 0.0070 0.0128 0.0240 0.0159 0.0397 0.0300 0.0482 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