Gaussian 09 GINC-KIMIK2102 CBGUSER 000155653 EM64L-G09RevD.01 31-Aug-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 138.124 0 1 AuxInfo=1/0/N:9,5,6,8,7,4,2,3,1/CRV:5.3,8.1/rA:20SOO1NCCC3CCHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s1s7;s1;s5;s5;s4;s6;s6;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13007.inp" -scrdir="/scratch/" chk=000155653.chk nprocshared=8 mem=21GB #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 000155653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 12 12 12 12 12 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 8 9 6 20 7 5 7 12 6 10 11 13 14 8 15 16 17 18 19 1.8089 1.8082 1.4217 0.9724 1.2299 1.4455 1.3852 1.0155 1.5178 1.095 1.0946 1.0943 1.0948 1.5105 1.0944 1.0936 1.0935 1.0933 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 5 5 7 4 4 4 6 6 10 2 2 2 5 5 13 3 3 4 1 1 1 7 7 15 1 1 1 17 17 18 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 20 7 12 12 6 10 11 10 11 11 5 13 14 13 14 14 4 8 8 7 15 16 15 16 16 17 18 19 18 19 19 98.5576 107.0382 123.1523 117.3562 119.487 111.5519 106.4495 109.2849 110.3627 110.263 108.8219 109.4064 108.4856 108.4246 110.298 111.1826 108.9811 125.3321 121.7266 112.9368 108.9283 109.4807 109.791 108.3324 112.4843 107.7747 108.8138 110.8044 111.0717 108.2014 107.8774 109.9726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 20 20 20 7 7 7 12 12 12 5 5 12 12 4 4 4 10 10 10 11 11 11 3 3 3 4 4 4 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 9 9 9 6 6 6 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 15 16 17 18 19 5 13 14 6 10 11 6 10 11 3 8 3 8 2 13 14 2 13 14 2 13 14 1 15 16 1 15 16 60.0084 178.3032 -63.5697 170.56 51.7143 -70.8316 -179.9006 -59.5305 58.6891 -90.0074 149.5485 32.1804 89.2187 -31.2255 -148.5935 0.0011 -179.2335 -179.2092 1.5562 -61.5056 179.2377 58.2232 56.6158 -62.6409 176.3445 176.8714 57.6147 -63.3999 61.703 -57.3115 -176.3368 -119.0311 121.9543 2.9291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 120 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 20 20 20 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= 3240 NPrTT= 15797 LenC2= 3088 LenP2D= 10643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.50D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00269 0.00585 0.00683 0.00826 0.01243 0.01473 0.02600 0.03908 0.04723 0.05547 0.05916 0.06086 0.06658 0.07003 0.09364 0.09859 0.10628 0.11335 0.11599 0.12616 0.13581 0.13828 0.14182 0.15656 0.16133 0.16513 0.16876 0.20099 0.21851 0.22393 0.23456 0.24420 0.25283 0.26608 0.27770 0.30715 0.31325 0.34234 0.34256 0.34307 0.34363 0.34409 0.34486 0.34583 0.34921 0.36302 0.36673 0.40057 0.44039 0.45354 0.48533 0.53864 0.84286 RFO step: Lambda=-4.86935218D-08. 1 2 3 0.00119903 0.00000109 0.00000000 0.00000069 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 3.59367 3.56449 2.79520 1.86883 2.39773 2.77237 2.62244 1.92923 2.89911 2.08777 2.08484 2.09710 2.09409 2.88698 2.07885 2.08722 2.08213 2.08547 2.08305 1.75330 1.91657 2.12758 2.04097 2.08470 1.94669 1.90917 1.87868 1.90957 1.91225 1.90695 1.85039 1.93578 1.93425 1.91322 1.91893 1.91053 2.13960 2.14216 2.00138 1.96284 1.82466 1.88732 1.89825 1.97156 1.91326 1.84313 1.92225 1.94757 1.89820 1.91349 1.93637 1.34858 -2.87810 -0.84049 3.00038 0.95381 -1.20484 -3.09900 -1.02334 1.10252 -1.65743 2.51088 0.44073 1.22208 -0.89280 -2.96295 -0.15442 2.97751 -3.02755 0.10437 -1.01512 -3.10558 1.07659 1.09953 -0.99093 -3.09195 -3.09343 1.09929 -1.00172 1.63194 -0.38052 -2.50885 -1.49996 2.77076 0.64243 0.00005 -0.00006 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00032 -0.00021 -0.00004 0.00005 -0.00015 0.00000 0.00011 0.00001 -0.00008 0.00004 0.00008 0.00005 0.00003 0.00011 0.00002 -0.00002 0.00004 0.00006 0.00000 -0.00046 -0.00007 -0.00022 0.00001 0.00002 0.00010 0.00000 -0.00008 0.00024 -0.00004 -0.00023 0.00000 0.00003 0.00002 -0.00007 0.00005 -0.00002 0.00009 0.00008 -0.00017 -0.00041 0.00016 -0.00018 0.00010 0.00015 0.00019 0.00022 0.00010 0.00002 -0.00007 -0.00007 -0.00019 0.00103 0.00104 0.00126 -0.00053 -0.00062 -0.00047 -0.00138 -0.00145 -0.00145 -0.00020 -0.00056 -0.00024 -0.00104 -0.00139 -0.00107 -0.00031 -0.00039 0.00054 0.00046 0.00009 0.00010 0.00014 0.00032 0.00032 0.00036 0.00016 0.00016 0.00020 -0.00103 -0.00105 -0.00146 -0.00095 -0.00097 -0.00138 0.00006 -0.00015 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00013 0.00002 0.00010 -0.00004 0.00001 -0.00004 0.00008 0.00005 -0.00011 0.00004 -0.00001 -0.00003 0.00009 -0.00003 0.00003 -0.00006 0.00000 0.00007 -0.00004 -0.00003 0.00006 0.00002 -0.00005 0.00000 -0.00005 0.00003 0.00011 0.00004 0.00006 -0.00006 -0.00004 -0.00011 0.00003 0.00006 0.00009 0.00036 0.00035 0.00041 -0.00095 -0.00089 -0.00085 -0.00106 -0.00095 -0.00101 -0.00073 -0.00063 -0.00068 0.00033 0.00038 0.00001 0.00005 0.00039 0.00028 0.00030 0.00039 0.00028 0.00030 0.00033 0.00022 0.00024 0.00013 0.00008 0.00008 0.00009 0.00003 0.00003 0.00038 -0.00036 -0.00007 0.00005 -0.00012 0.00001 0.00013 0.00002 -0.00011 0.00004 0.00009 0.00006 0.00004 0.00010 0.00003 -0.00002 0.00005 0.00007 0.00001 -0.00033 -0.00005 -0.00012 -0.00003 0.00003 0.00006 0.00008 -0.00003 0.00013 0.00000 -0.00024 -0.00003 0.00012 -0.00002 -0.00004 -0.00001 -0.00002 0.00015 0.00004 -0.00019 -0.00035 0.00018 -0.00023 0.00009 0.00010 0.00022 0.00033 0.00014 0.00009 -0.00014 -0.00011 -0.00029 0.00106 0.00110 0.00134 -0.00017 -0.00026 -0.00005 -0.00234 -0.00234 -0.00230 -0.00126 -0.00151 -0.00124 -0.00177 -0.00202 -0.00175 0.00002 -0.00001 0.00055 0.00052 0.00048 0.00038 0.00044 0.00071 0.00060 0.00066 0.00049 0.00038 0.00044 -0.00089 -0.00097 -0.00139 -0.00086 -0.00094 -0.00136 3.59406 3.56413 2.79513 1.86888 2.39760 2.77238 2.62257 1.92925 2.89899 2.08781 2.08493 2.09716 2.09413 2.88708 2.07888 2.08720 2.08218 2.08553 2.08307 1.75297 1.91652 2.12746 2.04094 2.08473 1.94675 1.90925 1.87865 1.90969 1.91225 1.90671 1.85036 1.93590 1.93423 1.91318 1.91892 1.91051 2.13976 2.14220 2.00119 1.96249 1.82484 1.88709 1.89834 1.97166 1.91348 1.84346 1.92239 1.94766 1.89806 1.91339 1.93608 1.34964 -2.87700 -0.83915 3.00021 0.95354 -1.20489 -3.10133 -1.02568 1.10022 -1.65869 2.50936 0.43949 1.22031 -0.89482 -2.96470 -0.15439 2.97749 -3.02700 0.10489 -1.01464 -3.10520 1.07703 1.10024 -0.99033 -3.09129 -3.09294 1.09968 -1.00128 1.63105 -0.38150 -2.51024 -1.50082 2.76982 0.64107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000016 0.004037 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.879938e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 8 9 6 20 7 5 7 12 6 10 11 13 14 8 15 16 17 18 19 1.9017 1.8862 1.4792 0.9889 1.2688 1.4671 1.3877 1.0209 1.5341 1.1048 1.1033 1.1097 1.1081 1.5277 1.1001 1.1045 1.1018 1.1036 1.1023 -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 8 6 5 5 7 4 4 4 6 6 10 2 2 2 5 5 13 3 3 4 1 1 1 7 7 15 1 1 1 17 17 18 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 20 7 12 12 6 10 11 10 11 11 5 13 14 13 14 14 4 8 8 7 15 16 15 16 16 17 18 19 18 19 19 100.4565 109.8114 121.9015 116.9391 119.4442 111.5372 109.3875 107.6406 109.4101 109.5639 109.2604 106.0197 110.9121 110.8243 109.6195 109.9467 109.4653 122.5902 122.7368 114.6706 112.4624 104.5451 108.1352 108.7615 112.9622 109.6217 105.6035 110.1367 111.5878 108.7587 109.6352 110.9459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 20 20 20 7 7 7 12 12 12 5 5 12 12 4 4 4 10 10 10 11 11 11 3 3 3 4 4 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 9 9 9 6 6 6 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 7 15 16 17 18 19 5 13 14 6 10 11 6 10 11 3 8 3 8 2 13 14 2 13 14 2 13 14 1 15 16 1 15 77.2682 -164.9031 -48.1567 171.9091 54.6491 -69.032 -177.5594 -58.6333 63.1697 -94.9637 143.8627 25.2521 70.0199 -51.1538 -169.7643 -8.8474 170.5985 -173.4661 5.9798 -58.1621 -177.9369 61.6839 62.9984 -56.7764 -177.1556 -177.2404 62.9848 -57.3944 93.5035 -21.8023 -143.7465 -85.9416 158.7527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.124 AuxInfo=1/0/N:9,5,6,8,7,4,2,3,1/CRV:5.3,8.1/rA:20SOO1NCCC3CCHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s1s7;s1;s5;s5;s4;s6;s6;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.377804 0.000000 3.139237 4.477179 0.000000 3.691628 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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 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 0.74102 1.22739 0.97701 1.00895 1.07593 0.83752 1.79773 1.79203 1.80722 0.21136 0.21189 0.20971 0.68796 0.61942 0.81112 0.56576 0.36218 0.78559 1.13228 0.85957 0.94081 0.90272 1.32507 0.99506 1.14767 0.51002 0.21234 0.42876 1.13245 0.85924 0.97214 0.83598 1.31249 1.03705 1.05588 0.43882 0.33422 0.23470 1.15916 0.83117 0.82868 0.67706 0.96010 1.13893 1.02003 0.08276 0.41872 0.22318 1.17424 0.81426 0.73676 0.60059 0.80424 0.93341 0.93435 0.06819 0.13978 0.17085 1.17435 0.81427 0.75078 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AuxInfo=1/0/N:9,5,6,8,7,4,2,3,1/CRV:5.3,8.1/rA:20SOO1NCCC3CCHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s1s7;s1;s5;s5;s4;s6;s6;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.772955 0.000000 3.619835 4.589957 0.000000 3.520530 2.826929 2.330781 0.000000 4.736099 2.407064 2.857463 1.467077 0.000000 4.878703 1.479156 3.665172 2.481610 1.534140 0.000000 2.858396 3.918096 1.268824 1.387736 2.495982 3.369418 0.000000 1.901690 4.743822 2.457715 2.455523 3.838514 4.566910 1.527724 0.000000 1.886245 3.720400 4.559176 3.402507 4.478601 4.379749 3.503672 2.911422 0.000000 5.551879 2.663762 3.782082 2.109260 1.104799 2.168110 3.323799 4.541321 5.062220 0.000000 5.148036 3.376202 2.437697 2.085778 1.103252 2.168934 2.584161 4.090889 5.244395 1.800518 0.000000 3.408967 2.654048 3.231423 1.020902 2.133457 2.862012 2.088283 2.578704 2.828490 2.449021 2.990378 0.000000 5.967932 2.142712 4.432259 3.433025 2.174487 1.109736 4.322836 5.614366 5.452960 2.481037 2.523335 3.847379 0.000000 4.400917 2.140400 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6.489016 5.701089 4.443734 4.611496 2.994438 0.000000 1.6813542 0.9103015 0.6630248 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 15797 LenC2= 3084 LenP2D= 10565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.71D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -799.550271075937 -799.497578800938 0.052692274998 -799.703518575882 -0.205939774944 -799.679640675444 0.023877900439 -799.775140646478 -0.095499971034 -799.790824198543 -0.015683552065 -799.791140511280 -0.000316312737 -799.791182701976 -0.000042190697 -799.791185648709 -0.000002946732 -799.791454345803 -0.000268697094 -799.791454444073 -0.000000098270 -799.791454425847 0.000000018227 -799.791454605484 -0.000000179637 -799.791454622826 -0.000000017342 -799.791454623311 -0.000000000485 -799.791454623350 -0.000000000040 -799.791454623354 -0.000000000004 -799.791454623 17 7.975598342452e+02 -2.998431115950e+03 8.450821466357e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27397767. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41615416e+00 7.57143443e-01 7.70696382e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.042317793 0.001483769 -0.011052557 0.002970593 0.014917516 0.028893010 -0.008308760 -0.022278672 -0.045133871 0.009327310 -0.004710217 0.001180310 -0.002799562 0.001766550 0.001046634 -0.003724288 -0.011766506 -0.014612585 -0.005793200 0.011869338 0.043537188 -0.006976601 -0.009396950 0.011798029 -0.013498483 0.015066336 -0.002146057 -0.008933028 -0.001290911 0.002022615 0.000169848 -0.003922772 -0.004850499 0.001869710 0.003937091 0.001552604 -0.008422024 -0.009388319 -0.007026280 0.007104568 -0.006861712 -0.009719213 0.006591047 -0.001949274 -0.002257661 -0.001717429 0.002708068 0.007598715 0.004729426 0.003167350 -0.001842374 -0.004003366 0.002263344 0.005514663 -0.006182322 -0.001168882 -0.002099928 -0.004721233 0.015554852 -0.002402743 0.045133871 0.012845393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -799.808073611677 -799.808172653936 -0.000099042259 -799.808168630281 0.000004023654 -799.808173603934 -0.000004973652 -799.808159337316 0.000014266618 -799.808159333487 0.000000003829 -799.808159404780 -0.000000071293 -799.808159441658 -0.000000036879 -799.808159467766 -0.000000026108 -799.808159468323 -0.000000000557 -799.808159468332 -0.000000000009 -799.808159468345 -0.000000000013 -799.808159468 12 7.968397211115e+02 -2.980114568164e+03 8.363859480345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27396879. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 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 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 -88.081754 -18.776887 -18.728681 -14.025614 -9.999839 -9.957225 -9.938600 -9.932735 -9.918705 -7.681952 -5.705701 -5.700938 -5.690230 -0.944050 -0.938057 -0.842994 -0.732325 -0.691276 -0.653135 -0.584600 -0.551806 -0.533071 -0.470530 -0.462977 -0.431899 -0.413385 -0.392812 -0.383798 -0.378719 -0.369099 -0.354376 -0.344747 -0.332116 -0.314659 -0.298504 -0.275386 -0.237350 -0.216244 -0.207597 -0.185015 -0.040965 0.008621 0.022094 0.038515 0.059192 0.088531 0.104046 0.107902 0.125154 0.134865 0.143672 0.155924 0.157679 0.166116 0.178873 0.183364 0.189390 0.196345 0.232492 0.252802 0.257386 0.261342 0.276409 0.297737 0.304589 0.311183 0.334138 0.357234 0.359834 0.390947 0.395963 0.412988 0.443518 0.486048 0.501202 0.526480 0.558200 0.587576 0.615890 0.635163 0.652616 0.659424 0.691529 0.736853 0.751304 0.804922 0.839155 0.852277 0.861605 0.891467 0.910800 0.946475 0.968114 0.977519 1.032671 1.050903 1.074840 1.090814 1.109551 1.121747 1.129945 1.185053 1.236885 1.265105 1.398916 1.600432 1.673330 5.140944 5.149410 5.202134 7.372092 22.404214 22.473485 22.537736 22.596523 22.607755 31.461883 41.449753 41.552199 191.603524 121.096455 29.119586 29.117893 22.046114 15.958704 15.960218 15.957917 15.955900 15.956649 18.393783 17.453833 17.461082 17.475034 2.430425 2.556492 2.135457 1.711215 1.684279 1.508014 1.711778 1.902861 1.554293 1.607055 1.266287 1.280917 1.236096 1.233049 1.261503 1.107741 1.346430 1.653169 1.364314 1.923575 1.685043 2.031882 1.849667 2.155943 2.039419 2.178193 2.051596 2.203826 1.835023 1.599148 2.034390 1.248368 1.616873 1.247361 1.144916 1.289076 1.665480 1.250501 1.358347 1.455593 1.094393 1.366718 1.255474 1.444597 1.440350 1.485665 1.553046 1.283542 1.406456 1.344422 1.363626 1.972912 1.761370 1.703899 1.896922 1.635376 2.570525 1.496450 2.594526 1.865496 2.315974 3.313852 2.667688 2.602250 2.313517 2.621042 2.504319 2.601966 2.278851 2.282903 2.677480 2.719538 2.706102 2.745993 3.092446 2.725575 2.889823 2.818400 2.939772 2.804492 3.010207 2.761319 2.706584 2.620886 2.654383 2.690545 2.917922 2.701257 2.823493 2.934688 2.881676 3.409097 4.721847 5.057107 13.873908 13.850415 13.879919 29.695535 57.407703 57.406610 57.390936 57.382759 57.386058 80.074780 105.853749 105.846249 495.135232 7.968397211115D+02 PT1057.800S 2017-08-31T17:49:49.000+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 S O O N C C C C C H H H H H H H H H H H 0.270210 -0.454297 -0.212971 -0.339784 -0.376678 -0.309403 0.262886 -0.848697 -0.893965 0.226321 0.246635 0.313411 0.201537 0.221776 0.297703 0.249299 0.260305 0.254765 0.276896 0.354052 0.00000 -9.95723 -9.93860 -9.93273 -9.91871 -7.68195 -5.70570 -5.70094 -5.69023 -0.94405 -0.93806 -0.84299 -0.73233 -0.69128 -0.65314 -0.58460 -0.55181 -0.53307 -0.47053 -0.46298 -0.43190 -0.41338 -0.39281 -0.38380 -0.37872 -0.36910 -0.35438 -0.34475 -0.33212 -0.31466 -0.29850 -0.27539 -0.23735 -0.21624 -0.20760 -0.18501 -0.04096 0.00862 0.02209 0.03851 0.05919 0.08853 0.10405 0.10790 0.12515 0.13486 0.14367 0.15592 0.15768 0.16612 0.17887 0.18336 0.18939 0.19635 0.23249 0.25280 0.25739 0.26134 0.27641 0.29774 0.30459 0.31118 0.33414 0.35723 0.35983 0.39095 0.39596 0.41299 0.44352 0.48605 0.50120 0.52648 0.55820 0.58758 0.61589 0.63516 0.65262 0.65942 0.69153 0.73685 0.75130 0.80492 0.83915 0.85228 0.86160 0.89147 0.91080 0.94648 0.96811 0.97752 1.03267 1.05090 1.07484 1.09081 1.10955 1.12175 1.12995 1.18505 1.23688 1.26510 1.39892 1.60043 1.67333 5.14094 5.14941 5.20213 7.37209 22.40421 22.47348 22.53774 22.59652 22.60776 31.46188 41.44975 41.55220 191.60352 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 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 -88.08175 -18.77689 -18.72868 -14.02561 -9.99984 -9.95723 -9.93860 -9.93273 -9.91871 -7.68195 -5.70570 -5.70094 -5.69023 -0.94405 -0.93806 -0.84299 -0.73233 -0.69128 -0.65314 -0.58460 -0.55181 -0.53307 -0.47053 -0.46298 -0.43190 -0.41338 -0.39281 -0.38380 -0.37872 -0.36910 -0.35438 -0.34475 -0.33212 -0.31466 -0.29850 -0.27539 -0.23735 -0.21624 -0.20760 -0.18501 -0.04096 0.00862 0.02209 0.03851 0.05919 0.08853 0.10405 0.10790 0.12515 0.13486 0.14367 0.15592 0.15768 0.16612 0.17887 0.18336 0.18939 0.19635 0.23249 0.25280 0.25739 0.26134 0.27641 0.29774 0.30459 0.31118 0.33414 0.35723 0.35983 0.39095 0.39596 0.41299 0.44352 0.48605 0.50120 0.52648 0.55820 0.58758 0.61589 0.63516 0.65262 0.65942 0.69153 0.73685 0.75130 0.80492 0.83915 0.85228 0.86160 0.89147 0.91080 0.94648 0.96811 0.97752 1.03267 1.05090 1.07484 1.09081 1.10955 1.12175 1.12995 1.18505 1.23688 1.26510 1.39892 1.60043 1.67333 5.14094 5.14941 5.20213 7.37209 22.40421 22.47348 22.53774 22.59652 22.60776 31.46188 41.44975 41.55220 191.60352 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 -0.00006 0.00177 0.00005 0.00054 -0.00040 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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 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 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 0.74107 1.22732 0.97804 1.00858 1.07989 0.86059 1.80367 1.78829 1.80226 0.21072 0.21279 0.21094 0.75860 0.56596 0.74104 0.77469 0.33589 0.71204 1.13235 0.85954 0.94176 0.92060 1.31641 0.96015 1.15875 0.52249 0.22226 0.44772 1.13252 0.85920 0.97339 0.85738 1.31219 1.03117 1.03286 0.45540 0.28618 0.32805 1.15919 0.83119 0.82884 0.69016 0.95195 1.05040 1.10447 0.08242 0.27271 0.36549 1.17428 0.81428 0.73470 0.61376 0.78917 0.94809 0.91295 0.07285 0.15213 0.15112 1.17445 0.81428 0.74840 0.60237 0.95523 0.71769 0.90073 0.20511 0.03610 0.14532 1.17458 0.81420 0.79265 0.21389 0.88373 0.80808 0.77889 0.03653 0.08640 0.10863 1.17432 0.81415 0.71469 0.83540 0.89698 0.86828 0.88964 0.18928 0.20977 0.21502 1.17427 0.81438 0.71910 0.83252 0.91965 0.85450 0.92076 0.22615 0.19536 0.21734 0.51257 0.25429 0.50482 0.24422 0.49421 0.18083 0.51421 0.28339 0.51299 0.25896 0.50439 0.19823 0.50765 0.23636 0.50582 0.23587 0.50743 0.24591 0.50440 0.20719 0.48795 0.15655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N C C C C C H H H H H H H H H H H 0.187605 -0.482028 -0.268351 -0.336812 -0.363341 -0.299671 0.302413 -0.807552 -0.874019 0.233142 0.250960 0.324966 0.202397 0.228049 0.297376 0.255987 0.258307 0.246662 0.288413 0.355496 0.00000 -1.13370567e+00 1.34211172e+00 5.80159390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8816 3.4113 1.4746 4.7027 -58.8455 -64.9591 -61.1900 -0.5686 8.0114 -5.4431 2.8194 -3.2942 0.4748 -0.5686 8.0114 -5.4431 -77.3872 23.6312 16.1375 -18.7747 -12.5342 -3.0476 -19.5122 1.2781 3.1619 6.4418 -1375.7492 -703.3380 -195.1702 -104.9092 38.2917 -53.9649 -22.9654 6.3224 19.5155 -306.1521 -251.3488 -151.1950 -18.9913 19.0098 -22.2835 0 -799.8081595 5.045E-9 3.06E-5 2.09614,-2.4491671,0.3530271,-0.42275,5.9562502,-4.0468137 C01 [X(C5H11N1O2S1)] -1.1337057 1.3421117 0.5801594 @ -0.000022505 0.000084903 -0.000015270 -0.000021854 -0.000050096 0.000039593 0.000012610 0.000023905 -0.000003265 -0.000008725 0.000027334 0.000042450 0.000029551 0.000046725 -0.000023318 0.000010712 0.000030040 0.000019813 -0.000018909 -0.000066991 -0.000057563 0.000003214 -0.000024096 0.000062711 0.000064619 -0.000088389 -0.000048579 -0.000006853 -0.000024490 -0.000000480 -0.000002864 -0.000022951 -0.000018991 0.000001365 0.000004619 -0.000008768 -0.000015981 -0.000017817 -0.000002738 0.000000157 0.000008333 -0.000015107 0.000006557 -0.000009488 -0.000013801 -0.000010694 0.000011154 -0.000004386 -0.000012033 0.000026910 0.000021091 -0.000021026 0.000011133 0.000033810 -0.000008924 0.000011388 0.000020017 0.000021583 0.000017876 -0.000027218 138.124 AuxInfo=1/0/N:9,5,6,8,7,4,2,3,1/CRV:5.3,8.1/rA:20SOO1NCCC3CCHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s1s7;s1;s5;s5;s4;s6;s6;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000155653 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.124 0 1 AuxInfo=1/0/N:9,5,6,8,7,4,2,3,1/CRV:5.3,8.1/rA:20SOO1NCCC3CCHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s1s7;s1;s5;s5;s4;s6;s6;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18849.inp" -scrdir="/scratch/" chk=000155653-Freq.chk nprocshared=12 mem=21GB #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 000155653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 12 12 12 12 12 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 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 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 (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| 0.000122 0.000049 0.101725 0.038206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.132389e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 547.0807769463 120 272 120 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:9,5,6,8,7,4,2,3,1/CRV:5.3,8.1/rA:20SOO1NCCC3CCHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s1s7;s1;s5;s5;s4;s6;s6;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.772955 0.000000 3.619834 4.589957 0.000000 3.520529 2.826930 2.330781 0.000000 4.736098 2.407064 2.857462 1.467077 0.000000 4.878702 1.479157 3.665171 2.481610 1.534140 0.000000 2.858396 3.918096 1.268823 1.387735 2.495982 3.369418 0.000000 1.901691 4.743822 2.457715 2.455523 3.838513 4.566909 1.527723 0.000000 1.886245 3.720401 4.559176 3.402507 4.478601 4.379750 3.503672 2.911422 0.000000 5.551878 2.663762 3.782081 2.109260 1.104800 2.168110 3.323799 4.541320 5.062220 0.000000 5.148035 3.376203 2.437696 2.085778 1.103252 2.168934 2.584161 4.090888 5.244395 1.800518 0.000000 3.408967 2.654048 3.231422 1.020902 2.133456 2.862012 2.088283 2.578704 2.828490 2.449021 2.990378 0.000000 5.967931 2.142712 4.432259 3.433025 2.174487 1.109736 4.322836 5.614366 5.452960 2.481037 2.523335 3.847379 0.000000 4.400917 2.140400 3.306786 2.757711 2.177499 1.108144 3.207028 4.343511 4.197475 3.087781 2.490882 3.252405 1.810825 0.000000 2.424333 5.760669 2.598608 3.343542 4.629115 5.427765 2.150624 1.100079 3.839333 5.359114 4.663880 3.612622 6.428231 5.105631 0.000000 2.478697 4.904749 3.304362 2.647955 4.110142 4.961102 2.206914 1.104512 2.939659 4.577560 4.523290 2.426737 6.005445 4.952811 1.801712 0.000000 2.426922 4.310678 5.477308 4.446717 5.414624 5.088450 4.512161 3.865569 1.101815 6.009378 6.185838 3.881324 6.108900 4.811836 4.683127 3.934532 0.000000 2.491798 4.133508 4.981498 3.562104 4.754219 4.902119 3.790320 3.024495 1.103581 5.146139 5.579817 2.777621 5.963431 4.922573 3.955652 2.637731 1.792747 0.000000 2.510575 2.630659 4.271844 2.845752 3.655492 3.362905 3.266196 3.182694 1.102305 4.231098 4.501242 2.313717 4.406966 3.267903 4.209847 3.307935 1.801476 1.817339 0.000000 5.225540 0.988943 5.318337 3.747763 3.284623 2.038988 4.722525 5.483540 4.081682 3.560724 4.154792 3.567964 2.412933 2.438248 6.489017 5.701089 4.443734 4.611497 2.994439 0.000000 C5H11NO2S 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 0 138.124 AuxInfo=1/0/N:9,5,6,8,7,4,2,3,1/CRV:5.3,8.1/rA:20SOO1NCCC3CCHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s1s7;s1;s5;s5;s4;s6;s6;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.6813542 0.9103017 0.6630249 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= 3240 NPrTT= 15797 LenC2= 3084 LenP2D= 10565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.71D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -799.573822315485 -799.454091336577 0.119730978908 -799.698558554972 -0.244467218395 -799.729572531046 -0.031013976074 -799.804265497081 -0.074692966035 -799.807783196417 -0.003517699336 -799.808102763509 -0.000319567092 -799.808148165599 -0.000045402091 -799.808149118315 -0.000000952716 -799.808116411317 0.000032706998 -799.808116493310 -0.000000081993 -799.808116431138 0.000000062173 -799.808116507650 -0.000000076513 -799.808116512101 -0.000000004451 -799.808116512133 -0.000000000031 -799.808116512146 -0.000000000013 -799.808116512 16 7.968399233339e+02 -2.980114934025e+03 8.363861172324e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27397559. IVT= 64150 IEndB= 64150 NGot= 2818572288 MDV= 2792150709 LenX= 2792150709 LenY= 2792135868 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27390580. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.08D-15 1.59D-09 XBig12= 1.28D+02 4.23D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.08D-15 1.59D-09 XBig12= 4.03D+01 1.52D+00. 60 vectors produced by pass 2 Test12= 5.08D-15 1.59D-09 XBig12= 6.95D-02 3.91D-02. 60 vectors produced by pass 3 Test12= 5.08D-15 1.59D-09 XBig12= 5.38D-05 8.03D-04. 31 vectors produced by pass 4 Test12= 5.08D-15 1.59D-09 XBig12= 3.45D-09 5.81D-06. 3 vectors produced by pass 5 Test12= 5.08D-15 1.59D-09 XBig12= 1.34D-13 4.60D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.906 0.290 94.599 -3.538 3.158 66.980 129.804 -2.704 169.966 -15.795 21.140 124.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT395.100S 2017-08-31T17:52:15.000+02:00 -88.08175 -18.77688 -18.72868 -14.02561 -9.99984 -9.95722 -9.93860 -9.93273 -9.91870 -7.68195 -5.70570 -5.70093 -5.69022 -0.94405 -0.93806 -0.84300 -0.73232 -0.69128 -0.65313 -0.58460 -0.55180 -0.53307 -0.47053 -0.46298 -0.43190 -0.41338 -0.39281 -0.38380 -0.37872 -0.36910 -0.35438 -0.34475 -0.33212 -0.31466 -0.29850 -0.27538 -0.23735 -0.21624 -0.20759 -0.18501 -0.04097 0.00862 0.02209 0.03850 0.05918 0.08853 0.10404 0.10790 0.12515 0.13487 0.14368 0.15593 0.15768 0.16612 0.17887 0.18336 0.18939 0.19635 0.23249 0.25281 0.25737 0.26133 0.27641 0.29775 0.30459 0.31116 0.33417 0.35720 0.35985 0.39093 0.39595 0.41299 0.44348 0.48606 0.50121 0.52647 0.55820 0.58761 0.61590 0.63519 0.65262 0.65945 0.69153 0.73686 0.75131 0.80492 0.83915 0.85228 0.86160 0.89146 0.91079 0.94648 0.96812 0.97752 1.03267 1.05089 1.07484 1.09082 1.10955 1.12174 1.12995 1.18506 1.23689 1.26508 1.39892 1.60042 1.67331 5.14094 5.14942 5.20213 7.37210 22.40421 22.47349 22.53774 22.59652 22.60776 31.46188 41.44976 41.55221 191.60353 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 S O O N C C C C C H H H H H H H H H H H 0.187728 -0.482049 -0.268302 -0.336778 -0.363226 -0.299630 0.302267 -0.807624 -0.874015 0.233105 0.250930 0.324943 0.202397 0.228035 0.297395 0.256014 0.258289 0.246658 0.288375 0.355489 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O N C C C C C 0.187728 -0.126560 -0.268302 -0.011835 0.120808 0.130802 0.302267 -0.254215 -0.080693 0.00000 -9.69569307e-01 1.42634106e+00 6.69707695e-01 8.99062751e+01 2.89788533e-01 9.45988877e+01 -3.53763059e+00 3.15761517e+00 6.69797263e+01 -13.2885 -9.8892 -5.3081 -0.0020 -0.0009 0.0017 18.9690 46.3809 65.7288 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 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 17.9494 46.2961 65.6728 97.2483 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