Gaussian 09 GINC-KIMIK2124 CBGUSER 000092124 EM64L-G09RevD.01 20-Jun-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 150.1347 0 1 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:6.3,9.1/rA:23SOO1NCCCC3CCHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s9;s5;s5;s6;s7;s7;s4;s4;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27823.inp" -scrdir="/scratch/" chk=000092124.chk nprocshared=8 mem=31GB #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 000092124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 9 10 10 10 7 9 8 23 8 6 16 17 6 7 11 12 8 13 14 15 10 18 19 20 21 22 1.8172 1.8073 1.3582 0.9809 1.2248 1.4664 1.0199 1.0197 1.5354 1.5315 1.0991 1.0986 1.5183 1.0942 1.0955 1.0946 1.5169 1.0946 1.0945 1.0954 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 7 8 6 6 16 6 6 6 7 7 11 4 4 4 5 5 8 1 1 1 5 5 14 2 2 3 1 1 1 10 10 18 9 9 9 20 20 21 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 23 16 17 17 7 11 12 11 12 12 5 8 13 8 13 13 5 14 15 14 15 15 3 6 6 10 18 19 18 19 19 20 21 22 21 22 22 98.2953 111.8809 109.9147 109.386 105.7586 115.5367 109.3636 109.4494 107.0564 108.9515 106.048 109.2293 106.5127 107.8353 111.1559 112.507 109.3688 113.1734 108.0443 109.1889 108.5002 110.3425 107.4019 122.6325 112.3405 125.0149 110.5618 109.3244 109.3484 109.537 109.5529 108.4826 111.5641 111.5568 109.8906 108.5463 107.5537 107.5643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 23 23 16 16 16 17 17 17 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 4 4 5 5 13 13 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 14 15 10 18 19 3 6 5 8 13 5 8 13 4 8 13 4 8 13 4 8 13 1 14 15 1 14 15 1 14 15 2 3 2 3 2 3 20 21 22 20 21 22 20 21 22 179.9989 -59.8383 56.676 179.9957 -59.3382 59.2943 -0.3345 -179.1237 55.0412 -65.0966 177.5963 -60.6614 179.2008 61.8937 -178.0008 -60.7581 62.2862 -57.1727 60.0701 -176.8856 58.6033 175.846 -61.1097 -61.1292 178.9685 61.5555 176.8015 56.8991 -60.5139 62.5284 -57.3739 -174.7869 -147.3345 33.9105 93.7796 -84.9754 -31.0494 150.1956 -60.8098 60.7816 179.9902 178.6508 -59.7578 59.4508 59.7696 -178.639 -59.4304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3834 LenP2D= 12809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.19D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00316 0.00424 0.00459 0.00569 0.00653 0.00811 0.01609 0.02253 0.03430 0.04129 0.04587 0.04767 0.05250 0.05352 0.05550 0.05602 0.05750 0.05828 0.06386 0.06660 0.08833 0.10989 0.11374 0.12649 0.13696 0.13953 0.15565 0.15789 0.16024 0.16036 0.16077 0.16200 0.17339 0.19511 0.20240 0.22496 0.22710 0.24697 0.24949 0.25101 0.25671 0.27982 0.29252 0.30114 0.30785 0.33815 0.33893 0.33996 0.34184 0.34199 0.34223 0.34246 0.34299 0.34454 0.34858 0.37217 0.38277 0.44246 0.44461 0.50694 0.51379 0.91781 RFO step: Lambda=-3.53240042D-07. 1 2 3 0.00159993 0.00000243 0.00000000 0.00000241 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.59997 3.59871 2.65313 1.88391 2.36295 2.77264 1.93417 1.93001 2.97265 2.91019 2.09746 2.09248 2.87839 2.08867 2.08406 2.08395 2.90138 2.08367 2.08568 2.08801 2.08715 2.09005 1.75505 1.90081 1.99892 2.00711 2.00285 2.01692 1.90223 1.85413 1.91627 1.90303 1.86460 1.99409 1.86897 1.91985 1.91096 1.86901 1.89961 1.95252 1.86397 1.86707 1.92810 1.95216 1.89643 2.12347 1.96294 2.19624 1.90233 1.87658 1.88112 1.95230 1.94129 1.90773 1.94452 1.93957 1.92012 1.88769 1.88363 1.88636 2.07571 -2.09585 -0.06774 -2.99402 -0.87452 1.18025 -0.00709 -3.11561 1.39238 -0.72678 -2.78841 -0.98315 -3.10231 1.11925 2.90831 -1.27903 0.77783 -1.20778 0.88806 2.94492 0.79556 2.89140 -1.33493 -1.15296 3.05620 0.94135 2.97048 0.89645 -1.21840 0.93318 -1.14085 3.02749 -2.62508 0.55123 1.48734 -1.61954 -0.55031 2.62600 -1.03691 1.06954 -3.12516 -3.10965 -1.00320 1.08529 1.03473 3.14118 -1.05352 0.00001 0.00001 -0.00012 -0.00003 -0.00004 0.00001 0.00003 0.00003 0.00003 0.00000 -0.00004 0.00003 -0.00006 0.00003 -0.00006 -0.00003 -0.00003 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00005 -0.00002 -0.00016 0.00005 0.00005 0.00005 0.00003 -0.00003 0.00000 -0.00004 0.00001 0.00006 -0.00002 -0.00001 -0.00015 0.00010 0.00003 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00006 -0.00007 0.00003 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00007 0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00005 0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00002 -0.00004 -0.00005 -0.00003 -0.00006 0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00006 0.00008 -0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00123 0.00128 0.00133 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 -0.00023 -0.00020 -0.00020 -0.00009 -0.00005 -0.00005 0.00036 0.00035 0.00035 0.00032 0.00032 0.00031 0.00034 0.00034 0.00033 0.00000 -0.00009 -0.00009 0.00002 -0.00006 -0.00006 0.00000 -0.00008 -0.00009 0.00002 0.00006 0.00001 0.00005 0.00001 0.00004 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00014 -0.00042 -0.00004 0.00003 0.00039 0.00021 0.00020 -0.00006 -0.00002 -0.00013 0.00010 -0.00003 0.00000 -0.00012 -0.00001 -0.00010 -0.00014 0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00019 -0.00092 -0.00108 -0.00113 -0.00049 -0.00001 0.00044 0.00020 -0.00009 -0.00002 -0.00006 -0.00021 -0.00010 0.00016 0.00021 0.00002 -0.00049 0.00060 -0.00010 0.00016 -0.00009 -0.00004 0.00009 0.00012 -0.00021 0.00014 -0.00072 0.00039 -0.00002 0.00001 0.00019 0.00000 -0.00010 0.00013 0.00004 -0.00006 -0.00002 0.00053 0.00082 0.00102 -0.00003 -0.00041 -0.00036 -0.00024 -0.00034 0.00054 0.00053 0.00068 0.00462 0.00461 0.00477 -0.00021 -0.00041 -0.00019 -0.00031 -0.00051 -0.00029 -0.00011 -0.00031 -0.00009 0.00108 0.00054 0.00054 0.00129 0.00076 0.00076 0.00125 0.00072 0.00072 0.00086 0.00075 0.00097 0.00086 0.00063 0.00051 -0.00024 -0.00025 -0.00025 0.00058 0.00057 0.00057 0.00034 0.00033 0.00032 -0.00002 0.00011 -0.00045 -0.00004 0.00004 0.00041 0.00023 0.00022 -0.00008 -0.00002 -0.00012 0.00011 -0.00002 -0.00001 -0.00011 0.00001 -0.00009 -0.00013 0.00006 -0.00002 -0.00003 0.00001 -0.00007 0.00020 -0.00096 -0.00113 -0.00117 -0.00054 0.00000 0.00046 0.00021 -0.00006 -0.00001 -0.00004 -0.00020 -0.00012 0.00012 0.00023 0.00002 -0.00055 0.00068 -0.00011 0.00018 -0.00013 -0.00003 0.00013 0.00009 -0.00023 0.00016 -0.00071 0.00040 -0.00003 0.00000 0.00017 0.00000 -0.00009 0.00013 0.00004 -0.00005 -0.00003 0.00176 0.00210 0.00235 -0.00006 -0.00042 -0.00039 -0.00025 -0.00032 0.00031 0.00033 0.00049 0.00454 0.00456 0.00472 0.00014 -0.00006 0.00016 0.00001 -0.00019 0.00002 0.00023 0.00003 0.00024 0.00107 0.00045 0.00045 0.00132 0.00070 0.00070 0.00125 0.00063 0.00063 0.00088 0.00080 0.00099 0.00091 0.00063 0.00056 -0.00025 -0.00027 -0.00027 0.00054 0.00052 0.00052 0.00034 0.00032 0.00031 3.59995 3.59882 2.65267 1.88386 2.36299 2.77305 1.93440 1.93023 2.97257 2.91016 2.09733 2.09258 2.87837 2.08866 2.08395 2.08396 2.90129 2.08353 2.08574 2.08799 2.08712 2.09005 1.75499 1.90101 1.99796 2.00598 2.00168 2.01637 1.90222 1.85459 1.91648 1.90297 1.86459 1.99405 1.86877 1.91973 1.91107 1.86925 1.89963 1.95197 1.86466 1.86696 1.92829 1.95203 1.89640 2.12361 1.96303 2.19602 1.90248 1.87587 1.88151 1.95227 1.94129 1.90790 1.94452 1.93949 1.92025 1.88773 1.88358 1.88633 2.07747 -2.09374 -0.06539 -2.99408 -0.87495 1.17986 -0.00734 -3.11593 1.39269 -0.72645 -2.78792 -0.97861 -3.09775 1.12396 2.90846 -1.27909 0.77798 -1.20777 0.88787 2.94494 0.79579 2.89142 -1.33469 -1.15188 3.05665 0.94180 2.97180 0.89715 -1.21770 0.93444 -1.14022 3.02812 -2.62420 0.55203 1.48832 -1.61863 -0.54968 2.62656 -1.03716 1.06927 -3.12543 -3.10911 -1.00268 1.08581 1.03507 3.14150 -1.05320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000037 0.007155 0.001600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.720707e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 9 10 10 10 7 9 8 23 8 6 16 17 6 7 11 12 8 13 14 15 10 18 19 20 21 22 1.905 1.9044 1.404 0.9969 1.2504 1.4672 1.0235 1.0213 1.5731 1.54 1.1099 1.1073 1.5232 1.1053 1.1028 1.1028 1.5353 1.1026 1.1037 1.1049 1.1045 1.106 -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 = -0.0001|-DE/DX = 0.0|-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 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 A38 7 8 6 6 16 6 6 6 7 7 11 4 4 4 5 5 8 1 1 1 5 5 14 2 2 3 1 1 1 10 10 18 9 9 9 20 20 21 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 23 16 17 17 7 11 12 11 12 12 5 8 13 8 13 13 5 14 15 14 15 15 3 6 6 10 18 19 18 19 19 20 21 22 21 22 22 100.5571 108.9082 114.5295 114.999 114.755 115.5609 108.9896 106.2339 109.7944 109.0356 106.8339 114.2528 107.0842 109.9994 109.4897 107.0867 108.8395 111.8714 106.7978 106.9754 110.4721 111.8506 108.6572 121.6661 112.468 125.8355 108.9952 107.52 107.7801 111.8583 111.2276 109.3051 111.4129 111.1294 110.0147 108.1569 107.9238 108.0804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 23 23 16 16 16 17 17 17 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 4 4 5 5 13 13 1 1 1 18 18 18 19 19 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 7 7 7 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 14 15 10 18 19 3 6 5 8 13 5 8 13 4 8 13 4 8 13 4 8 13 1 14 15 1 14 15 1 14 15 2 3 2 3 2 3 20 21 22 20 21 22 20 21 118.9293 -120.0831 -3.8811 -171.5446 -50.1066 67.6233 -0.406 -178.5112 79.7776 -41.6412 -159.7639 -56.3303 -177.7492 64.1281 166.6342 -73.2833 44.5663 -69.2008 50.8818 168.7314 45.5822 165.6648 -76.4857 -66.0595 175.1071 53.9353 170.1961 51.3628 -69.809 53.4674 -65.3659 173.4623 -150.4063 31.583 85.218 -92.7927 -31.5304 150.4589 -59.4107 61.28 -179.0584 -178.1697 -57.4791 62.1826 59.2857 179.9764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:6.3,9.1/rA:23SOO1NCCCC3CCHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s9;s5;s5;s6;s7;s7;s4;s4;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.603201 0.000000 5.048708 2.266911 0.000000 4.638278 3.540849 2.756858 0.000000 2.799643 3.250765 3.241442 2.447612 0.000000 3.306739 2.391195 2.437083 1.466355 1.535433 0.000000 1.817231 3.235347 3.924317 3.850368 1.531456 2.594279 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0.00002 -0.00003 0.00013 0.00002 -0.00002 0.00036 0.00025 0.00035 0.00369 0.00157 0.00283 -0.00083 -0.00001 -0.00007 0.00006 -0.00144 -0.00033 -0.00126 0.00696 -0.01216 -0.01653 0.02201 0.01551 -0.00209 0.00363 -0.02830 -0.01928 0.03953 -0.02913 0.03444 0.07704 -0.02610 -0.07602 -0.02177 0.08201 0.00604 0.00454 0.15131 -0.00937 0.00414 -0.00108 0.00423 0.00100 -0.02315 0.28288 0.07089 0.29756 0.23747 -0.22803 -0.26088 0.17503 -0.02155 -0.72219 0.52141 0.03757 0.55319 -0.21620 0.29052 1.86485 -0.59502 0.28937 -0.00871 -0.03206 0.01886 0.04960 0.24711 -0.12564 -0.24337 -0.70316 -0.17851 0.23225 -0.41702 -0.01505 0.06694 0.00206 -0.31983 0.10975 -0.20809 -0.35847 -0.04303 0.00735 0.31826 0.17649 -0.40963 -0.46884 -0.37817 0.11071 0.11161 0.10685 0.21446 -0.08666 0.15661 0.54039 0.25068 -0.48071 0.29918 0.51820 0.33957 0.47233 -1.19696 -0.38926 0.11332 0.19064 -0.08586 -0.14904 0.05231 0.03983 0.36634 2.13223 -1.08051 0.09925 0.21764 0.61628 -0.17126 0.27375 -0.07207 0.14118 -0.01282 -0.03704 0.05113 0.07498 -0.25483 -0.10424 -0.01764 -0.09452 0.05158 -0.03780 -0.11106 0.01989 -0.00843 0.00082 0.00359 -0.02164 0.00001 0.00034 -0.00003 0.00008 0.00038 0.00005 -0.00002 -0.00002 -0.00003 0.00000 0.00008 0.00004 0.00005 0.00009 0.09227 -0.09089 -0.01410 -0.00755 -0.02611 -0.08673 -0.10326 0.13035 0.11714 -0.06895 0.03424 -0.00285 0.03253 -0.03932 0.04595 0.04845 -0.03188 -0.02468 0.00908 -0.09158 -0.00573 -0.02897 -0.09876 0.03822 -0.00842 -0.00240 0.00830 0.00478 0.01979 0.00260 0.00480 -0.02202 0.18595 -0.00431 0.01090 0.05360 -0.00097 -0.02143 0.04203 0.00235 0.04583 -0.03442 -0.00202 0.02106 0.00818 0.00273 0.02006 -0.04850 -0.00039 -0.01123 -0.04335 0.07002 0.02715 -0.01452 0.01144 -0.03387 -0.00126 -0.02211 0.01595 0.02263 -0.06147 -0.02133 0.02798 0.09532 0.02391 -0.00284 0.13129 0.12047 -0.01478 0.01045 0.03196 -0.02883 -0.11712 -0.19685 -0.09980 0.07528 0.08399 -0.00340 0.00505 -0.27303 0.27634 -0.13508 0.14677 -0.46142 0.02712 0.02827 -0.35806 0.62321 -0.08876 -0.12867 0.28440 0.60602 -0.04065 0.21570 -0.51627 0.07671 -0.14352 -0.11368 0.15740 -0.04254 -0.24143 -0.14244 0.15419 -0.00211 -0.41896 -0.49274 -0.01199 0.00657 -0.00517 -0.00746 -0.01341 0.00658 0.00485 0.00086 -0.00054 0.00161 -0.00514 -0.02657 0.01463 -0.00112 0.00000 0.00026 -0.00006 0.00009 -0.00051 0.00166 0.00016 0.00002 0.00005 0.00002 0.00002 -0.00005 -0.00002 0.00004 0.00816 0.00615 -0.00829 -0.00413 -0.01201 -0.03511 -0.04368 0.06566 0.06193 -0.03664 0.01948 0.00155 0.00599 -0.01815 0.02101 0.04650 -0.01292 -0.01266 0.01427 -0.06638 -0.01319 -0.01443 -0.08117 0.03127 -0.01128 -0.00244 0.00940 0.02868 0.03119 0.00674 0.02238 -0.17602 1.34436 0.02662 -0.01037 0.37482 0.03454 -0.15213 0.30961 -0.01218 0.57617 -0.15704 0.02526 0.29577 0.08018 0.02777 0.38033 -0.49048 -0.17770 -0.02769 -0.17357 0.30008 0.15720 -0.16085 0.14590 -0.08890 -0.07511 -0.00353 0.09759 -0.08515 -0.17322 -0.44247 -0.02285 0.14991 -0.67201 0.28010 0.42189 0.22032 0.01586 -0.11863 -0.06284 0.10391 -0.23630 -0.18639 0.17857 0.00142 -0.13426 0.18843 -0.50577 0.29115 -0.71979 0.53910 -0.40703 1.49310 -0.14588 -0.61855 0.18771 -0.73647 -0.00453 -0.48961 -0.47089 -0.50624 -0.01357 -0.42240 -0.17332 -0.09059 -0.02719 -0.22401 0.25545 0.20154 -0.55820 -0.06415 -0.08684 -0.15693 0.33932 0.48384 0.00206 -0.00300 0.00516 0.00019 -0.00174 -0.02030 -0.04185 -0.06153 0.02239 0.02859 -0.00696 0.00272 -0.00615 -0.00016 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 N 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 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 22 H 1S 2S 23 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 N 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 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|22 H 1S|2S|23 H 1S|2S 0.74100 1.22743 0.97658 1.00960 1.06431 0.86564 1.79191 1.80934 1.79640 0.21181 0.20938 0.21150 0.61862 0.83793 0.67197 0.36955 0.84645 0.52038 1.13231 0.85940 0.95394 0.86817 1.20997 1.01672 1.24676 0.42422 0.20081 0.47631 1.13249 0.85920 0.97553 0.83526 1.07430 1.28722 1.03622 0.27027 0.43293 0.31552 1.15941 0.83094 0.84649 0.79356 0.99370 0.99842 1.06861 0.26632 0.25271 0.30029 1.17429 0.81413 0.72624 0.62233 0.87127 0.89762 0.90008 0.11181 0.18284 0.13558 1.17429 0.81411 0.73595 0.57005 0.84532 0.84380 0.93575 0.04213 0.05144 0.19952 1.17424 0.81420 0.71387 0.77457 0.87034 0.94640 0.86896 0.10822 0.27571 0.14877 1.17461 0.81388 0.81336 0.20763 0.79669 0.89094 0.76797 0.11294 0.10727 0.15002 1.17424 0.81427 0.72038 0.73761 0.85799 0.93146 0.90025 0.08932 0.24639 0.14073 1.17420 0.81437 0.72406 0.67520 0.88636 0.93413 0.90776 0.15391 0.21568 0.18387 0.51436 0.26270 0.51470 0.25234 0.51509 0.20078 0.51567 0.21824 0.51544 0.22060 0.50630 0.22710 0.51072 0.22759 0.51539 0.23275 0.51566 0.23538 0.51254 0.25727 0.51232 0.25475 0.51368 0.26515 0.47905 0.14533 2.6363 -0.5204 1.9317 3.3094 -76.3758 -59.0190 -70.5141 6.5516 2.0026 -0.9949 -7.7395 9.6173 -1.8778 6.5516 2.0026 -0.9949 6.8108 34.0291 7.9888 -39.1225 -4.6029 10.7898 -13.6427 2.7285 0.9844 4.1364 -2491.3122 -395.9199 -249.6890 61.5663 2.8276 -3.2667 7.7258 10.6346 -4.8781 -467.6195 -472.3595 -121.7532 -26.0306 19.3010 0.1068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:6.3,9.1/rA:23SOO1NCCCC3CCHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s9;s5;s5;s6;s7;s7;s4;s4;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.036095 0.000000 5.476433 2.319036 0.000000 4.605060 3.608122 2.790775 0.000000 2.861205 3.200238 3.331972 2.554084 0.000000 3.417416 2.434288 2.472607 1.467219 1.573058 0.000000 1.905022 3.234211 4.199330 3.924619 1.540004 2.633745 0.000000 4.294003 1.403975 1.250421 2.405388 2.528521 1.523180 3.222306 0.000000 1.904355 3.560768 5.613220 5.430418 4.016372 4.087302 2.930023 4.405168 0.000000 2.808417 4.734563 6.810335 6.318760 5.255989 5.141858 4.309636 5.580354 1.535343 0.000000 3.840351 3.538180 3.099148 2.886140 1.109927 2.200618 2.182027 2.688325 4.896668 6.235121 0.000000 2.972264 4.190334 4.196364 2.665654 1.107290 2.162057 2.170264 3.444720 4.500348 5.553038 1.780413 0.000000 2.866224 2.510796 3.284876 2.117459 2.172061 1.105278 2.742287 2.151512 3.370095 4.214330 3.081479 2.567865 0.000000 2.461639 4.203669 4.975603 4.730355 2.185376 3.575773 1.102835 4.145227 3.635863 4.979675 2.471443 2.547812 3.788986 0.000000 2.464129 2.561509 3.874039 4.294226 2.202699 2.874690 1.102776 2.922615 2.704151 4.221204 2.610013 3.100907 2.981171 1.791782 0.000000 5.403319 3.906118 2.436027 1.023520 2.982111 2.108848 4.429832 2.536608 6.193454 7.189068 2.929026 3.194411 2.985671 5.136611 4.708279 0.000000 4.632255 4.456113 3.791554 1.021317 2.814024 2.112429 4.189351 3.342918 5.720959 6.485436 3.252151 2.500385 2.506102 4.895477 4.773830 1.722245 0.000000 2.471153 2.575700 4.741041 4.853355 3.772269 3.505045 2.961563 3.557054 1.102629 2.198557 4.590201 4.432930 2.820152 3.869323 2.505770 5.555381 5.304427 0.000000 2.475552 3.958139 6.038211 6.194731 4.469889 4.775901 3.134244 4.911236 1.103694 2.191466 5.194834 5.038657 4.231241 3.591544 2.710539 6.865222 6.537373 1.799607 0.000000 2.993608 5.665261 7.677068 7.018142 5.743412 5.859598 4.682482 6.437193 2.194728 1.104925 6.725259 5.902251 4.966758 5.154551 4.738763 7.909160 7.070623 3.119087 2.550182 0.000000 3.006717 4.803985 6.713370 5.889032 5.236470 4.896899 4.580820 5.483619 2.190818 1.104473 6.285566 5.416993 3.855213 5.363415 4.629811 6.822469 5.974230 2.543495 3.111741 1.789217 0.000000 3.805801 4.999620 7.213613 7.030965 6.071761 5.832458 5.101393 6.034261 2.177823 1.106005 6.993306 6.486086 4.919476 5.788954 4.809678 7.858188 7.299055 2.556859 2.536391 1.787816 1.789225 0.000000 4.940344 0.996921 2.386548 4.323252 4.019910 3.294990 4.026146 1.967770 4.280713 5.435316 4.160473 5.057942 3.475963 4.897507 3.207647 4.442955 5.246381 3.272593 4.518978 6.390100 5.576376 5.542842 0.000000 1.6636499 0.5967434 0.5232832 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3856 LenP2D= 12922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.10D-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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -838.753669722014 -838.751868799304 0.001800922711 -838.950355040726 -0.198486241423 -838.720603250475 0.229751790251 -839.013549197936 -0.292945947460 -839.043411516089 -0.029862318153 -839.044271337824 -0.000859821736 -839.044316393138 -0.000045055314 -839.044320882497 -0.000004489359 -839.044431766640 -0.000110884142 -839.044431798030 -0.000000031390 -839.044431859660 -0.000000061630 -839.044431895563 -0.000000035903 -839.044431908605 -0.000000013042 -839.044431908875 -0.000000000270 -839.044431908883 -0.000000000008 -839.044431908881 0.000000000003 -839.044431909 17 8.365885201612e+02 -3.266303300535e+03 9.460695335030e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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. 1.03719697e+00 -2.04757859e-01 7.59974346e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007597698 -0.011566568 -0.035270750 0.024076998 0.007899234 -0.014881818 -0.032141597 0.007320445 0.024850399 -0.009139912 -0.007671513 -0.006489160 0.017329542 0.004468622 0.004639112 -0.009059765 -0.002517434 -0.000742710 -0.009897015 -0.004639300 0.017498271 0.013228362 -0.017640319 -0.011570482 0.015413325 0.008553398 0.011243954 0.005529967 0.001582270 -0.003001481 -0.006068625 0.000963978 0.003795674 -0.000105435 -0.004464532 -0.005259631 0.006773340 0.001949954 -0.001463564 0.003108472 -0.003703667 0.006085054 -0.001120143 0.007286652 0.002229620 -0.010170973 0.006534991 0.007888044 0.001068977 -0.007735559 -0.010398784 -0.002977444 0.005686734 0.004284014 0.001221399 -0.003978651 0.006790774 0.001467239 -0.004952632 -0.003320864 -0.001793933 0.002956885 -0.004997523 0.005409870 0.002832308 0.003177802 -0.004554950 0.010834705 0.004914049 0.035270750 0.010214849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.060046362774 -839.060139816300 -0.000093453526 -839.060139909779 -0.000000093479 -839.060140434820 -0.000000525041 -839.060249057403 -0.000108622583 -839.060248842614 0.000000214788 -839.060249172997 -0.000000330383 -839.060249215467 -0.000000042470 -839.060249221218 -0.000000005752 -839.060249221287 -0.000000000069 -839.060249221309 -0.000000000022 -839.060249221 11 8.358459265004e+02 -3.256532448428e+03 9.417066496103e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.065339 -18.822970 -18.776603 -13.975345 -10.044507 -9.950837 -9.924327 -9.919019 -9.911446 -9.890914 -7.666116 -5.689531 -5.684927 -5.674965 -1.026937 -0.946728 -0.813643 -0.734062 -0.701036 -0.657355 -0.616708 -0.566220 -0.535459 -0.517028 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41.524848 191.639797 121.096366 29.115967 29.117122 22.049134 15.957115 15.958885 15.957892 15.958305 15.957522 15.957590 18.393019 17.453201 17.460453 17.473413 2.509708 2.850008 1.762535 1.590757 1.486059 1.700487 1.771826 1.649820 1.635401 1.657102 1.287502 1.424615 1.889954 1.446996 1.049838 1.522732 1.386651 1.384703 1.643181 1.392880 1.302002 1.613865 1.407793 1.106946 1.510747 2.359426 1.741393 2.387185 1.755985 1.788883 2.322885 1.715941 2.149369 1.597985 1.288094 1.186276 1.096971 1.349116 1.712583 1.470198 1.239163 1.317511 1.334147 1.366305 1.241540 1.169140 1.200511 1.531500 1.274514 1.456127 1.420775 1.725547 1.434953 1.366187 1.497137 1.580038 1.557748 1.485389 1.522159 1.717665 1.486153 1.622926 2.158124 1.986640 2.049099 1.980302 2.354715 1.874181 2.766055 2.154644 2.578182 1.896450 2.636412 2.341441 2.662265 2.540148 2.454445 2.593617 2.510396 2.375031 2.686210 2.855677 2.603890 2.700409 2.834445 2.856204 3.120088 2.921217 2.816855 3.071873 2.841543 2.844829 2.856720 2.590115 2.804822 2.673134 2.680781 2.800212 2.785273 2.943977 2.893830 2.647694 2.991313 3.361208 4.808350 5.102227 13.886519 13.847277 13.873368 29.706055 57.407489 57.406648 57.408373 57.392043 57.378506 57.380514 80.072729 105.854388 105.841859 495.157483 8.358459265004D+02 PT1196.300S 2017-06-20T05:26:54.000+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 22 23 S O O N C C C C C C H H H H H H H H H H H H H 0.220215 -0.388603 -0.218937 -0.510442 -0.436192 -0.212374 -0.695276 0.164685 -0.612645 -0.669531 0.222941 0.232962 0.284131 0.266088 0.263961 0.266600 0.261684 0.251863 0.248965 0.230186 0.232925 0.221178 0.375617 0.00000 -9.95084 -9.92433 -9.91902 -9.91145 -9.89091 -7.66612 -5.68953 -5.68493 -5.67496 -1.02694 -0.94673 -0.81364 -0.73406 -0.70104 -0.65736 -0.61671 -0.56622 -0.53546 -0.51703 -0.48155 -0.43677 -0.42670 -0.40724 -0.40086 -0.39787 -0.39255 -0.37526 -0.36118 -0.34940 -0.33844 -0.33189 -0.31731 -0.31056 -0.29189 -0.28572 -0.25999 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06534 -18.82297 -18.77660 -13.97535 -10.04451 -9.95084 -9.92433 -9.91902 -9.91145 -9.89091 -7.66612 -5.68953 -5.68493 -5.67496 -1.02694 -0.94673 -0.81364 -0.73406 -0.70104 -0.65736 -0.61671 -0.56622 -0.53546 -0.51703 -0.48155 -0.43677 -0.42670 -0.40724 -0.40086 -0.39787 -0.39255 -0.37526 -0.36118 -0.34940 -0.33844 -0.33189 -0.31731 -0.31056 -0.29189 -0.28572 -0.25999 -0.24408 -0.18771 -0.17382 -0.05996 0.00625 0.02544 0.02705 0.06644 0.09697 0.10355 0.11234 0.11475 0.12972 0.13727 0.15481 0.15890 0.16267 0.17702 0.17916 0.18583 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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 22 H 1S 2S 23 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 N 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 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|22 H 1S|2S|23 H 1S|2S 0.74104 1.22736 0.97764 1.00897 1.06675 0.88038 1.79651 1.79405 1.80446 0.21165 0.21226 0.21053 0.66952 0.63513 0.76997 0.57613 0.51831 0.76741 1.13238 0.85935 0.95394 0.89282 1.16992 1.03606 1.23600 0.40519 0.25634 0.48492 1.13254 0.85915 0.97775 0.84978 1.07739 1.24946 1.04795 0.24257 0.42296 0.37485 1.15922 0.83127 0.82375 0.77110 0.92579 1.05118 1.12300 0.16942 0.32013 0.43165 1.17436 0.81417 0.72948 0.61126 0.87505 0.88688 0.87870 0.11916 0.16951 0.13672 1.17434 0.81413 0.73502 0.56514 0.89364 0.83522 0.87163 0.06460 0.04990 0.10209 1.17434 0.81424 0.71461 0.78588 0.81307 0.94959 0.87139 0.10993 0.24523 0.18852 1.17472 0.81387 0.81577 0.24241 0.81321 0.86627 0.72943 0.07722 0.11512 0.17658 1.17436 0.81425 0.71998 0.76421 0.90610 0.79987 0.92059 0.17168 0.15056 0.19941 1.17424 0.81440 0.72433 0.67849 0.88901 0.92407 0.89453 0.15587 0.22353 0.16676 0.51032 0.27194 0.51069 0.26179 0.50905 0.23238 0.51129 0.22715 0.50906 0.21970 0.49360 0.20940 0.50098 0.22544 0.50895 0.20708 0.51224 0.23836 0.50880 0.26370 0.50852 0.26199 0.50869 0.27291 0.47169 0.14974 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O N C C C C C C H H H H H H H H H H H H H 0.131927 -0.426924 -0.234404 -0.606499 -0.395302 -0.105726 -0.666800 0.175399 -0.621014 -0.645235 0.217740 0.227521 0.258574 0.261567 0.271240 0.297006 0.273580 0.283969 0.249404 0.227508 0.229495 0.218404 0.378572 0.00000 3.26405627e-01 2.08181036e-01 5.52739753e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8296 0.5291 1.4049 1.7153 -75.3994 -62.8185 -69.1251 10.3163 -1.3015 2.6678 -6.2851 6.2958 -0.0107 10.3163 -1.3015 2.6678 -63.6515 64.8519 -16.1109 -45.2260 10.8877 -15.9094 -24.9732 13.8175 -7.3050 -1.2399 -2070.0897 -554.1217 -351.9569 180.3230 -17.9377 94.8801 57.6222 -35.9940 27.8522 -471.9206 -418.6145 -146.2667 21.0134 -0.9267 32.6761 0 -839.0602492 8.724E-9 4.612E-5 -4.6728069,4.6807841,-0.0079772,7.6698985,-0.9676345,1.9834312 C01 [X(C6H13N1O2S1)] 0.3264056 0.208181 0.5527398 @ -0.000078728 0.000032451 -0.000097727 -0.000105457 -0.000049402 0.000004053 0.000035802 -0.000020365 -0.000011643 0.000035637 0.000142605 -0.000116021 -0.000044968 -0.000069224 0.000004634 0.000019330 0.000061752 0.000093790 0.000064950 -0.000019178 0.000133671 0.000065102 0.000045680 -0.000010174 0.000037229 0.000007490 0.000011050 -0.000014577 0.000020835 0.000027617 0.000026605 -0.000006455 -0.000036975 -0.000007828 -0.000036858 0.000011122 0.000021019 0.000016418 -0.000014338 -0.000036416 0.000039312 -0.000036665 -0.000008788 -0.000023919 -0.000025127 -0.000032986 -0.000029886 0.000011826 -0.000014586 -0.000057682 0.000059296 0.000005512 -0.000076207 -0.000001856 0.000026081 0.000026081 -0.000004325 -0.000004759 0.000013817 0.000000376 -0.000003961 0.000007652 0.000013817 0.000002709 -0.000003412 -0.000003518 0.000013078 -0.000021502 -0.000012886 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:6.3,9.1/rA:23SOO1NCCCC3CCHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s9;s5;s5;s6;s7;s7;s4;s4;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000092124 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.1347 0 1 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:6.3,9.1/rA:23SOO1NCCCC3CCHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s9;s5;s5;s6;s7;s7;s4;s4;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29266.inp" -scrdir="/scratch/" chk=000092124-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 000092124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 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 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| 0.000194 0.000068 0.060698 0.017386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.802337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.9196579495 134 304 134 44 44 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:6.3,9.1/rA:23SOO1NCCCC3CCHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s9;s5;s5;s6;s7;s7;s4;s4;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.036095 0.000000 5.476432 2.319035 0.000000 4.605059 3.608122 2.790775 0.000000 2.861205 3.200238 3.331972 2.554084 0.000000 3.417416 2.434288 2.472607 1.467219 1.573058 0.000000 1.905021 3.234211 4.199330 3.924618 1.540004 2.633744 0.000000 4.294002 1.403974 1.250421 2.405389 2.528521 1.523181 3.222306 0.000000 1.904355 3.560767 5.613219 5.430417 4.016372 4.087301 2.930023 4.405167 0.000000 2.808417 4.734562 6.810334 6.318759 5.255989 5.141858 4.309636 5.580353 1.535343 0.000000 3.840350 3.538180 3.099148 2.886140 1.109927 2.200618 2.182026 2.688325 4.896668 6.235121 0.000000 2.972264 4.190334 4.196365 2.665653 1.107291 2.162057 2.170264 3.444720 4.500348 5.553038 1.780414 0.000000 2.866223 2.510796 3.284876 2.117459 2.172062 1.105278 2.742286 2.151512 3.370094 4.214329 3.081479 2.567864 0.000000 2.461638 4.203669 4.975603 4.730355 2.185376 3.575773 1.102835 4.145227 3.635863 4.979675 2.471443 2.547812 3.788986 0.000000 2.464129 2.561509 3.874039 4.294225 2.202699 2.874690 1.102777 2.922614 2.704151 4.221204 2.610012 3.100907 2.981170 1.791783 0.000000 5.403319 3.906118 2.436027 1.023520 2.982111 2.108849 4.429832 2.536608 6.193454 7.189068 2.929026 3.194412 2.985672 5.136612 4.708279 0.000000 4.632255 4.456113 3.791554 1.021317 2.814023 2.112429 4.189351 3.342919 5.720959 6.485436 3.252151 2.500385 2.506102 4.895477 4.773830 1.722246 0.000000 2.471153 2.575700 4.741041 4.853355 3.772270 3.505045 2.961563 3.557054 1.102629 2.198557 4.590201 4.432930 2.820152 3.869323 2.505771 5.555381 5.304427 0.000000 2.475551 3.958139 6.038211 6.194731 4.469890 4.775901 3.134245 4.911236 1.103694 2.191466 5.194834 5.038657 4.231241 3.591545 2.710539 6.865223 6.537373 1.799607 0.000000 2.993608 5.665261 7.677067 7.018141 5.743411 5.859597 4.682482 6.437193 2.194728 1.104926 6.725259 5.902251 4.966758 5.154551 4.738763 7.909160 7.070622 3.119087 2.550182 0.000000 3.006718 4.803986 6.713369 5.889032 5.236471 4.896899 4.580820 5.483619 2.190819 1.104473 6.285566 5.416993 3.855213 5.363415 4.629811 6.822469 5.974231 2.543496 3.111741 1.789217 0.000000 3.805801 4.999620 7.213612 7.030965 6.071761 5.832458 5.101393 6.034260 2.177823 1.106005 6.993306 6.486086 4.919475 5.788954 4.809678 7.858188 7.299055 2.556859 2.536391 1.787816 1.789225 0.000000 4.940343 0.996921 2.386548 4.323252 4.019910 3.294990 4.026146 1.967770 4.280713 5.435316 4.160473 5.057943 3.475963 4.897507 3.207646 4.442955 5.246382 3.272593 4.518978 6.390099 5.576376 5.542842 0.000000 C6H13NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:6.3,9.1/rA:23SOO1NCCCC3CCHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s9;s5;s5;s6;s7;s7;s4;s4;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6636498 0.5967435 0.5232833 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= 4095 NPrTT= 19949 LenC2= 3856 LenP2D= 12922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.10D-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= 23 MxSgA2= 23. 1 Closed 1 0 1 -838.775036305769 -838.748803630821 0.026232674948 -838.957521177004 -0.208717546183 -838.700527352998 0.256993824005 -839.032903916136 -0.332376563137 -839.059307108925 -0.026403192789 -839.060253334128 -0.000946225204 -839.060294269484 -0.000040935356 -839.060298530629 -0.000004261145 -839.060214510158 0.000084020471 -839.060214587968 -0.000000077810 -839.060214667022 -0.000000079054 -839.060214704515 -0.000000037493 -839.060214727767 -0.000000023252 -839.060214728145 -0.000000000379 -839.060214728131 0.000000000014 -839.060214728148 -0.000000000017 -839.060214728 17 8.358460735107e+02 -3.256532915895e+03 9.417069697071e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215219. IVT= 74564 IEndB= 74564 NGot= 4160749568 MDV= 4119764470 LenX= 4119764470 LenY= 4119746073 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749200 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147471. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 1.33D+02 5.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 8.20D+01 3.84D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 1.01D-01 3.49D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 3.69D-05 5.83D-04. 34 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 2.60D-09 4.63D-06. 4 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 1.89D-13 6.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 314 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.558 -8.837 94.344 -5.755 -1.931 77.094 187.564 -13.580 157.499 -17.354 -6.671 124.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT497.100S 2017-06-20T05:29:54.000+02:00 -88.06532 -18.82297 -18.77661 -13.97534 -10.04451 -9.95083 -9.92432 -9.91901 -9.91144 -9.89091 -7.66610 -5.68952 -5.68491 -5.67495 -1.02694 -0.94673 -0.81364 -0.73406 -0.70103 -0.65735 -0.61671 -0.56622 -0.53546 -0.51702 -0.48155 -0.43677 -0.42670 -0.40724 -0.40086 -0.39787 -0.39254 -0.37526 -0.36118 -0.34940 -0.33844 -0.33189 -0.31731 -0.31055 -0.29188 -0.28572 -0.25999 -0.24408 -0.18770 -0.17382 -0.05996 0.00626 0.02545 0.02706 0.06644 0.09697 0.10355 0.11235 0.11476 0.12972 0.13728 0.15481 0.15890 0.16267 0.17703 0.17916 0.18583 0.19105 0.19413 0.19987 0.21883 0.21953 0.26042 0.26873 0.27603 0.28748 0.29543 0.30828 0.31095 0.31929 0.33057 0.34203 0.38181 0.39310 0.39984 0.42539 0.44372 0.45580 0.46983 0.49081 0.49713 0.53613 0.54197 0.59248 0.61076 0.63997 0.64393 0.67796 0.69718 0.73026 0.75833 0.78276 0.79996 0.81716 0.84150 0.87590 0.90461 0.92934 0.93990 0.97828 0.99429 1.00885 1.03260 1.07334 1.07869 1.08692 1.11950 1.14689 1.16667 1.21532 1.27327 1.27900 1.30345 1.43113 1.60804 1.71842 5.16406 5.18304 5.27124 7.40504 22.37795 22.51437 22.52404 22.61890 22.63341 22.64953 31.48625 41.44963 41.52485 191.63981 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O N C C C C C C H H H H H H H H H H H H H 0.131965 -0.426930 -0.234415 -0.606523 -0.395253 -0.105568 -0.666830 0.175370 -0.621032 -0.645213 0.217722 0.227490 0.258510 0.261568 0.271232 0.297001 0.273571 0.283964 0.249412 0.227497 0.229487 0.218400 0.378575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O N C C C C C C 0.131965 -0.048355 -0.234415 -0.035951 0.049960 0.152942 -0.134030 0.175370 -0.087656 0.030170 0.00000 -3.14144432e-01 1.90246248e-01 -5.66107218e-01 1.15558031e+02 -8.83716084e+00 9.43441921e+01 -5.75455310e+00 -1.93141266e+00 7.70937484e+01 -10.3006 0.0010 0.0023 0.0023 3.6692 16.8916 28.2520 41.2546 52.9418 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8882 40.1548 52.9085 78.8176 105.1737 133.4660 205.2486 223.9443 237.9756 276.3148 286.3020 298.8021 335.8797 401.1971 488.2279 520.7171 596.0465 601.5235 622.5691 625.9847 704.2841 742.2026 792.6845 835.8552 947.8806 979.0818 997.9145 1035.1389 1048.8991 1051.2289 1070.0416 1108.7743 1145.6448 1163.1618 1200.8135 1240.6842 1250.6129 1273.7377 1289.8793 1309.6341 1321.4557 1394.6320 1401.4347 1444.0085 1447.9587 1468.5897 1470.8675 1483.8125 1608.5308 1672.9927 2972.1231 2983.4438 3017.6089 3022.3382 3026.6341 3040.9924 3074.8635 3079.3240 3098.0440 3104.1551 3484.2483 3495.7035 3624.5334 5.2378 4.7887 4.6405 2.0971 3.8276 5.5172 2.5629 1.5115 1.1312 2.2014 2.5249 2.8001 3.0743 3.6263 2.2726 1.9732 2.9036 1.6087 3.4488 3.6772 3.2407 2.5082 1.1005 2.0575 1.9036 2.1301 1.9827 1.2463 2.7528 3.2657 2.1060 1.5490 1.3112 1.4209 1.5170 1.2438 1.4552 1.3413 1.2839 1.1339 1.3830 1.2074 1.6745 1.0878 1.1034 1.0398 1.0846 1.0497 1.2616 4.1203 1.0608 1.0354 1.0582 1.0794 1.0688 1.0958 1.1014 1.0995 1.1064 1.1063 1.0446 1.0637 1.0996 0.0024 0.0045 0.0077 0.0077 0.0249 0.0579 0.0636 0.0447 0.0377 0.0990 0.1219 0.1473 0.2043 0.3439 0.3192 0.3152 0.6078 0.3429 0.7876 0.8490 0.9471 0.8141 0.4074 0.8469 1.0077 1.2031 1.1633 0.7868 1.7844 2.1263 1.4207 1.1220 1.0140 1.1327 1.2888 1.1280 1.3409 1.2821 1.2586 1.1458 1.4229 1.3836 1.9377 1.3364 1.3630 1.3213 1.3825 1.3617 1.9232 6.7946 5.5208 5.4299 5.6771 5.8093 5.7685 5.9705 6.1353 6.1424 6.2565 6.2807 7.4716 7.6581 8.5108 0.7834 2.5259 1.9946 1.8788 0.6985 2.2756 1.6641 43.2203 0.2731 7.3132 7.9796 8.4336 3.5444 8.3124 61.2622 199.8690 11.1992 102.3100 23.2818 20.3527 62.9390 10.8687 9.1159 8.7319 13.3078 1.3888 15.2770 7.6379 225.2871 12.3277 9.9113 3.9378 1.4795 6.2991 11.0607 3.9354 4.3144 35.6687 1.3132 5.3861 11.4101 19.1040 6.4294 9.5184 15.2185 14.3479 3.7349 7.7269 148.3765 170.6733 27.8490 33.6677 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