Gaussian 09 GINC-KIMIK2021 CBGUSER 000257869 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.6024999999998 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,16,13,9,21,15,14,10,1,8,7,2,4,6,3,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28ClO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s5;s4s6;;s2s9;s9;s9;s10;s7s12;s8s11;s14s15;s13;s13;s17;s18;s1s19s20;s11;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29198.inp" -scrdir="/scratch/" chk=000257869.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000257869 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 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 8 9 9 9 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 10 7 8 7 8 14 15 10 11 12 13 15 22 14 23 17 18 16 16 24 19 25 20 26 21 27 21 28 1.7202 1.2089 1.2172 1.2172 1.216 1.216 1.4867 1.4867 1.5121 1.398 1.398 1.4858 1.4047 1.1 1.4047 1.1 1.4044 1.4076 1.4006 1.4006 1.104 1.3954 1.0916 1.3951 1.0963 1.399 1.0911 1.3978 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 A44 A45 3 3 5 4 4 6 10 10 11 2 2 9 9 9 15 9 9 14 10 10 17 7 7 12 8 8 11 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 1 1 19 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 14 14 6 15 15 11 12 12 9 13 13 15 22 22 14 23 23 17 18 18 12 16 16 11 16 16 15 24 24 19 25 25 20 26 26 21 27 27 21 28 28 19 20 20 125.9368 116.9162 117.1463 125.9368 116.9161 117.1464 119.6381 119.6371 120.6679 119.8918 123.2372 116.8709 119.1105 121.1568 119.7326 119.1103 121.1567 119.7328 122.4172 117.7063 119.8765 119.1994 119.3014 121.4987 119.1994 119.3015 121.4987 118.1084 120.9458 120.9458 120.2461 120.4996 119.2543 120.4073 119.2711 120.3216 118.8134 120.6994 120.4872 118.6183 120.7085 120.6732 118.9311 119.0305 122.0384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 5 5 4 4 6 6 11 11 12 12 10 10 12 12 10 10 11 11 2 2 9 9 9 9 22 22 9 9 23 23 10 10 18 18 10 10 17 17 7 7 12 12 8 8 11 11 13 13 25 25 13 13 26 26 17 17 27 27 18 18 28 28 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 16 12 16 11 16 11 16 2 13 2 13 15 22 15 22 14 23 14 23 17 18 17 18 8 16 8 16 7 16 7 16 19 25 19 25 20 26 20 26 15 24 15 24 14 24 14 24 21 27 21 27 21 28 21 28 1 20 1 20 1 19 1 19 -2.1179 178.1215 178.1689 -1.5917 2.1176 -178.1211 -178.1695 1.5917 88.6906 -91.3102 -88.5838 91.4154 -177.9779 1.8663 -0.7322 179.112 177.979 -1.8649 0.7333 -179.1107 179.9772 -0.0209 -0.0219 179.98 -179.6608 0.5833 0.4927 -179.2631 179.6593 -0.5856 -0.4945 179.2606 -179.999 0.0001 -0.001 179.9982 179.9994 -0.0005 0.0012 -179.9987 -179.8132 0.2218 0.4319 -179.5331 179.8137 -0.2214 -0.4307 179.5342 0.0001 180.0 -179.999 0.0008 -0.0006 179.9996 179.9992 -0.0005 -179.9998 0.0005 0.0004 -179.9994 -180.0 -0.0002 -0.0002 179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 10440 NPrTT= 54417 LenC2= 8734 LenP2D= 28320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.20D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00405 0.00541 0.00547 0.01401 0.01615 0.01643 0.01654 0.01782 0.01999 0.02036 0.02040 0.02067 0.02073 0.02076 0.02086 0.02105 0.02111 0.02117 0.02123 0.02136 0.02479 0.02582 0.04402 0.09260 0.09808 0.15126 0.15429 0.15885 0.15991 0.15999 0.16001 0.16014 0.16692 0.18857 0.21922 0.23236 0.23367 0.23503 0.23779 0.24100 0.24755 0.24999 0.25001 0.25006 0.25013 0.25059 0.25194 0.26884 0.28405 0.30580 0.31465 0.32975 0.33537 0.33695 0.33808 0.34087 0.34402 0.34671 0.34699 0.35304 0.35941 0.41245 0.41314 0.41998 0.42674 0.44730 0.44840 0.45070 0.45473 0.45790 0.45995 0.46423 0.48369 0.68220 0.96041 0.96194 0.96765 0.97182 RFO step: Lambda=-2.15915914D-07. 1 2 0.00066523 0.00000023 0.00000063 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.42750 2.39806 2.43263 2.43645 2.43403 2.43232 2.82273 2.81982 2.86152 2.67423 2.67881 2.82392 2.66558 2.06595 2.65686 2.06713 2.68809 2.68894 2.66165 2.65661 2.06530 2.66457 2.06846 2.65724 2.06846 2.66394 2.06630 2.66850 2.06632 2.17892 2.05258 2.05169 2.17684 2.05110 2.05523 2.14120 2.05267 2.08623 2.06360 2.11283 2.10672 2.07861 2.12792 2.07613 2.08208 2.09738 2.10365 2.14737 2.05560 2.07862 2.07791 2.06561 2.13965 2.07235 2.06922 2.14161 2.03792 2.12183 2.12342 2.10554 2.10470 2.07224 2.10926 2.06991 2.10400 2.07287 2.10853 2.10177 2.07114 2.11099 2.10106 2.07679 2.07772 2.12865 -0.02402 3.12332 3.11705 -0.01879 0.00276 -3.13766 3.13886 -0.00156 2.54741 -0.58520 -0.50932 2.64126 -3.06146 0.04470 -0.00630 3.09985 3.08181 -0.04675 0.02231 -3.10625 2.69303 -0.38729 -0.45781 2.74506 3.13154 -0.01127 0.02432 -3.11849 3.12556 -0.02203 -0.02912 3.10647 -3.09048 0.01030 -0.01093 3.08986 3.10666 -0.03132 0.02385 -3.11414 3.14060 0.00446 0.00497 -3.13117 -3.13087 0.00527 0.01195 -3.13510 -0.00865 3.12793 -3.11019 0.02639 -0.01662 3.12772 3.12129 -0.01755 -3.13137 0.01625 0.01522 -3.12035 -3.13926 -0.00369 -0.00040 3.13517 0.00007 -0.00012 0.00003 0.00003 0.00009 0.00009 -0.00002 -0.00004 -0.00001 0.00003 -0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00006 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00006 -0.00006 0.00006 0.00006 -0.00006 -0.00006 0.00006 0.00005 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00011 0.00011 0.00011 0.00008 0.00007 -0.00018 -0.00020 -0.00003 -0.00006 0.00004 -0.00013 0.00001 0.00002 0.00000 0.00001 -0.00006 0.00007 -0.00003 -0.00002 0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00008 -0.00003 -0.00005 0.00008 -0.00005 -0.00003 0.00017 -0.00007 -0.00007 -0.00009 0.00001 0.00009 0.00001 0.00005 -0.00005 0.00003 -0.00005 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00007 0.00007 -0.00004 -0.00005 0.00010 -0.00012 0.00006 0.00006 0.00001 0.00002 -0.00003 0.00002 -0.00005 0.00003 -0.00002 -0.00002 0.00004 -0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00005 -0.00013 -0.00021 0.00028 0.00020 -0.00078 -0.00067 0.00043 0.00055 0.00071 0.00004 0.00034 -0.00032 -0.00021 -0.00012 0.00016 0.00025 0.00012 0.00002 -0.00024 -0.00034 -0.00050 -0.00059 0.00018 0.00009 0.00008 -0.00004 -0.00001 -0.00013 0.00012 0.00020 0.00022 0.00030 -0.00017 -0.00017 -0.00008 -0.00009 0.00014 0.00015 0.00006 0.00007 0.00001 0.00011 -0.00008 0.00002 -0.00013 -0.00023 -0.00001 -0.00011 0.00002 0.00009 0.00002 0.00009 0.00002 0.00007 0.00002 0.00006 0.00003 0.00007 -0.00004 0.00000 -0.00005 -0.00009 -0.00010 -0.00014 0.00026 -0.00020 -0.00005 -0.00004 0.00004 0.00005 0.00010 0.00007 -0.00007 0.00012 -0.00009 0.00017 -0.00005 -0.00004 -0.00002 -0.00001 0.00006 -0.00015 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00010 0.00000 0.00004 -0.00003 -0.00011 -0.00002 -0.00004 0.00006 -0.00002 0.00005 0.00001 -0.00006 -0.00008 0.00000 0.00008 0.00000 -0.00009 0.00009 -0.00006 -0.00006 0.00012 -0.00004 0.00003 0.00000 -0.00015 0.00005 0.00009 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00005 -0.00009 0.00013 -0.00002 0.00010 -0.00008 -0.00008 0.00007 0.00001 -0.00009 0.00004 0.00004 -0.00006 -0.00008 0.00014 -0.00028 -0.00022 0.00054 0.00060 -0.00005 -0.00030 -0.00008 -0.00033 0.00023 0.00008 0.00022 0.00006 0.00050 0.00025 0.00051 0.00026 -0.00042 0.00004 -0.00042 0.00004 -0.00087 -0.00072 -0.00071 -0.00056 -0.00048 -0.00023 -0.00023 0.00002 0.00010 0.00004 -0.00036 -0.00042 0.00039 0.00034 0.00024 0.00019 -0.00037 -0.00029 -0.00022 -0.00014 0.00018 0.00001 0.00024 0.00007 0.00011 0.00028 -0.00015 0.00003 -0.00008 -0.00012 -0.00002 -0.00007 0.00005 -0.00006 -0.00003 -0.00014 -0.00004 -0.00010 0.00000 -0.00006 0.00005 0.00012 0.00016 0.00023 0.00029 -0.00009 0.00006 0.00007 0.00012 0.00012 -0.00007 -0.00013 -0.00009 0.00007 -0.00005 0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00007 -0.00001 0.00001 0.00003 -0.00001 0.00003 0.00009 0.00000 0.00000 -0.00003 -0.00012 -0.00003 0.00004 0.00003 -0.00007 0.00013 -0.00004 -0.00009 0.00009 -0.00007 0.00001 -0.00010 -0.00008 0.00018 -0.00005 -0.00002 0.00006 -0.00001 -0.00002 0.00003 -0.00015 0.00007 0.00008 0.00001 -0.00008 0.00007 -0.00003 -0.00006 0.00009 -0.00010 0.00003 0.00007 -0.00004 -0.00007 0.00010 0.00000 0.00005 -0.00005 -0.00010 0.00005 0.00005 -0.00013 0.00006 0.00007 -0.00009 -0.00010 0.00019 -0.00041 -0.00043 0.00082 0.00080 -0.00083 -0.00096 0.00035 0.00022 0.00094 0.00012 0.00056 -0.00026 0.00029 0.00013 0.00067 0.00051 -0.00029 0.00006 -0.00066 -0.00031 -0.00138 -0.00131 -0.00053 -0.00047 -0.00040 -0.00027 -0.00024 -0.00011 0.00021 0.00024 -0.00014 -0.00012 0.00022 0.00017 0.00015 0.00010 -0.00023 -0.00014 -0.00016 -0.00007 0.00019 0.00012 0.00017 0.00009 -0.00002 0.00005 -0.00015 -0.00008 -0.00006 -0.00003 0.00000 0.00003 0.00007 0.00001 -0.00002 -0.00008 -0.00001 -0.00003 -0.00004 -0.00006 0.00001 0.00002 0.00007 0.00009 3.42779 2.39798 2.43269 2.43653 2.43415 2.43244 2.82266 2.81969 2.86143 2.67430 2.67876 2.82396 2.66554 2.06593 2.65684 2.06713 2.68809 2.68886 2.66164 2.65662 2.06533 2.66456 2.06849 2.65733 2.06846 2.66394 2.06627 2.66838 2.06629 2.17896 2.05260 2.05162 2.17697 2.05106 2.05514 2.14129 2.05259 2.08624 2.06350 2.11275 2.10690 2.07855 2.12790 2.07619 2.08207 2.09736 2.10368 2.14722 2.05567 2.07870 2.07791 2.06553 2.13973 2.07232 2.06916 2.14170 2.03782 2.12186 2.12349 2.10550 2.10463 2.07234 2.10926 2.06997 2.10395 2.07278 2.10858 2.10182 2.07101 2.11105 2.10113 2.07671 2.07762 2.12885 -0.02442 3.12289 3.11788 -0.01799 0.00192 -3.13863 3.13921 -0.00134 2.54835 -0.58508 -0.50875 2.64101 -3.06117 0.04483 -0.00563 3.10036 3.08151 -0.04668 0.02165 -3.10655 2.69165 -0.38861 -0.45834 2.74459 3.13114 -0.01154 0.02408 -3.11860 3.12578 -0.02179 -0.02926 3.10635 -3.09027 0.01047 -0.01078 3.08996 3.10643 -0.03146 0.02369 -3.11421 3.14079 0.00458 0.00513 -3.13108 -3.13089 0.00532 0.01180 -3.13518 -0.00871 3.12790 -3.11019 0.02642 -0.01655 3.12773 3.12128 -0.01763 -3.13138 0.01622 0.01517 -3.12041 -3.13925 -0.00367 -0.00033 3.13526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000027 0.002532 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.982491e-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 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 8 9 9 9 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 10 7 8 7 8 14 15 10 11 12 13 15 22 14 23 17 18 16 16 24 19 25 20 26 21 27 21 28 1.8138 1.269 1.2873 1.2893 1.288 1.2871 1.4937 1.4922 1.5143 1.4151 1.4176 1.4944 1.4106 1.0933 1.4059 1.0939 1.4225 1.4229 1.4085 1.4058 1.0929 1.41 1.0946 1.4061 1.0946 1.4097 1.0934 1.4121 1.0935 -DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A39 A40 A41 A42 A43 A44 A45 3 3 5 4 4 6 10 10 11 2 2 9 9 9 15 9 9 14 10 10 17 7 7 12 8 8 11 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 1 1 19 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 14 14 6 15 15 11 12 12 9 13 13 15 22 22 14 23 23 17 18 18 12 16 16 11 16 16 15 24 24 19 25 25 20 26 26 21 27 27 21 28 28 19 20 20 124.843 117.6039 117.5531 124.7237 117.5196 117.7559 122.6818 117.6093 119.5321 118.2354 121.0563 120.7062 119.0954 121.9207 118.9534 119.2945 120.1711 120.5301 123.0355 117.7771 119.0961 119.0553 118.3508 122.593 118.7371 118.5576 122.7053 116.7642 121.5721 121.6629 120.6387 120.5905 118.7305 120.8519 118.5972 120.5505 118.7669 120.8099 120.4225 118.6676 120.9506 120.3817 118.9916 119.0447 121.9629 -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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 5 5 4 4 6 6 11 11 12 12 10 10 12 12 10 10 11 11 2 2 9 9 9 9 22 22 9 9 23 23 10 10 18 18 10 10 17 17 7 7 12 12 8 8 11 11 13 13 25 25 13 13 26 26 17 17 27 27 18 18 28 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 16 12 16 11 16 11 16 2 13 2 13 15 22 15 22 14 23 14 23 17 18 17 18 8 16 8 16 7 16 7 16 19 25 19 25 20 26 20 26 15 24 15 24 14 24 14 24 21 27 21 27 21 28 21 28 1 20 1 20 1 19 1 -1.3762 178.9532 178.594 -1.0767 0.1579 -179.7749 179.8433 -0.0895 145.9556 -33.5295 -29.1817 151.3332 -175.4086 2.5611 -0.3612 177.6085 176.5745 -2.6784 1.2781 -177.9748 154.2992 -22.1904 -26.2303 157.2801 179.4242 -0.646 1.3936 -178.6766 179.0816 -1.2624 -1.6683 177.9877 -177.0717 0.5902 -0.6263 177.0357 177.9985 -1.7947 1.3663 -178.4269 179.943 0.2554 0.2847 -179.4029 -179.3855 0.3017 0.6845 -179.6282 -0.4958 179.217 -178.2006 1.5122 -0.9521 179.2052 178.837 -1.0056 -179.4144 0.9308 0.8718 -178.7831 -179.8662 -0.2115 -0.0226 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 299.6024999999998 AuxInfo=1/0/N:17,18,19,20,11,12,16,13,9,21,15,14,10,1,8,7,2,4,6,3,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28ClO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s5;s4s6;;s2s9;s9;s9;s10;s7s12;s8s11;s14s15;s13;s13;s17;s18;s1s19s20;s11;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.692849 0.000000 9.117541 5.626196 0.000000 9.113888 5.627416 7.017187 0.000000 10.310080 6.682500 2.167437 6.236813 0.000000 10.307848 6.683214 6.236817 2.167438 4.873759 0.000000 9.318386 5.620435 1.217243 6.037737 1.216012 5.076296 0.000000 9.315854 5.621302 6.037738 1.217244 5.076292 1.216013 4.983847 0.000000 6.837259 2.360067 4.123519 4.123514 4.725620 4.725621 3.774021 3.774019 0.000000 5.982130 1.208940 5.083331 5.083342 6.070558 6.070568 5.009611 5.009621 1.512071 0.000000 7.419691 3.223353 4.948250 2.726992 4.960175 3.572431 4.281318 2.494219 1.398026 2.516264 0.000000 7.421259 3.222603 2.726997 4.948249 3.572432 4.960180 2.494221 4.281319 1.398027 2.516251 2.429560 0.000000 4.497323 2.374461 5.752267 5.750814 6.853532 6.852692 5.779002 5.777979 2.554348 1.485767 3.401780 3.402635 0.000000 8.468270 4.485166 2.308769 4.710477 2.310561 4.128863 1.486706 3.766107 2.416288 3.802807 2.794639 1.404707 4.659107 0.000000 8.466925 4.485693 4.710478 2.308768 4.128858 2.310563 3.766106 1.486705 2.416288 3.802814 1.404706 2.794640 4.658495 2.402414 0.000000 8.965596 5.020230 3.568672 3.568673 2.730716 2.730721 2.491989 2.491990 2.816767 4.328236 2.447579 2.447581 5.197498 1.400573 1.400573 0.000000 3.984281 3.639085 5.666603 5.664327 6.604071 6.602724 5.621942 5.620318 2.926627 2.533189 3.562163 3.563430 1.404405 4.573520 4.572557 5.025352 0.000000 3.982575 2.812689 6.882802 6.881135 8.157812 8.156841 7.039847 7.038693 3.834992 2.476612 4.658408 4.659263 1.407612 5.982636 5.981982 6.566935 2.433761 0.000000 2.691636 4.800915 6.726892 6.723824 7.721384 7.719539 6.767169 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2.880011 3.895535 2.162859 3.444393 2.740559 4.011176 3.790581 4.787839 4.673739 0.000000 8.638179 2.567523 2.448261 6.087162 3.988053 6.094288 2.711731 5.385295 2.182823 2.698845 3.440827 1.093877 4.099393 2.176182 3.893318 3.454135 4.788443 5.101903 6.166949 6.414539 6.844216 4.364623 0.000000 10.331390 6.113082 3.993992 3.997911 2.444649 2.454143 2.717219 2.719581 3.951732 5.462715 3.463967 3.460177 6.412521 2.188652 2.187188 1.092909 6.368321 7.719053 7.618706 8.780060 8.714239 4.344291 4.357415 0.000000 4.945854 4.014492 6.415515 4.232295 6.853866 5.575692 5.989984 4.436723 2.805015 2.811390 2.689939 3.910160 2.192320 4.664557 3.737051 4.635025 1.094582 3.451133 2.161038 3.930158 3.413996 2.461689 4.501030 5.568336 0.000000 4.964503 2.533058 7.478136 6.923151 8.722094 8.409832 7.556452 7.182709 4.122299 2.668050 4.833774 5.101601 2.171134 6.418744 6.213072 6.931714 3.437845 1.094582 3.927470 2.177167 3.424678 4.583978 5.043874 8.015086 4.348712 0.000000 2.914483 5.799987 8.874300 5.602344 9.320793 7.382767 8.483338 6.242557 5.166318 4.742028 4.911387 6.362536 3.455643 7.154078 5.942002 7.009314 2.182468 3.926439 1.093438 3.454275 2.178051 4.261560 6.860611 7.875751 2.496447 5.020674 0.000000 2.917294 4.916094 9.695836 7.838534 10.790939 9.710848 9.676115 8.426185 6.002399 4.677780 6.356399 7.178188 3.455844 8.423960 7.754510 8.716519 3.929490 2.180463 3.453694 1.093452 2.179804 5.761309 7.252862 9.776054 5.023444 2.524942 4.350221 0.000000 0.4747006 0.1284488 0.1060269 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= 223 223 223 223 223 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 10440 NPrTT= 54417 LenC2= 8649 LenP2D= 28035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.16D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 220 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1443.20670255414 -1442.64536197293 0.561340581216 -1441.40302502502 1.242336947904 -1443.48646982468 -2.083444799662 -1443.61863703408 -0.132167209400 -1443.62421223382 -0.005575199737 -1443.75450836973 -0.130296135905 -1443.77215355152 -0.017645181792 -1443.77332394193 -0.001170390410 -1443.77382977282 -0.000505830888 -1443.77402191382 -0.000192141007 -1443.77403972155 -0.000017807725 -1443.77420684531 -0.000167123758 -1443.77419627555 0.000010569752 -1443.77420803750 -0.000011761946 -1443.77420845189 -0.000000414388 -1443.77420869251 -0.000000240618 -1443.77420874507 -0.000000052562 -1443.77420875077 -0.000000005700 -1443.77420875205 -0.000000001279 -1443.77420875224 -0.000000000195 -1443.77420875225 -0.000000000012 -1443.77420875224 0.000000000013 -1443.77420875 23 1.439800418225e+03 -6.661963555853e+03 2.143450385480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69968526e+00 -2.65177567e-04 -2.78368909e-01 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 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.037121723 -0.000027353 -0.024822512 -0.004296555 0.000089725 0.082092480 -0.050067782 0.081695527 0.020517060 -0.050128993 -0.081649304 0.020552788 0.090415321 -0.004906585 -0.039710809 0.090417913 0.004821463 -0.039712021 -0.032368049 -0.062870870 0.015363946 -0.032319925 0.062902115 0.015336167 -0.004049144 0.000003940 0.002417204 0.003995850 -0.000073945 -0.072053214 0.000006044 -0.013930894 -0.000559702 0.000019388 0.013931051 -0.000556001 0.004914871 0.000002218 0.007492644 -0.007427602 -0.011651028 0.004583915 -0.007415692 0.011659398 0.004580030 0.015522447 -0.000007774 -0.007586826 0.007595093 -0.000004972 -0.006266643 -0.005918960 0.000006555 0.010223139 0.003748703 -0.000003931 -0.007600987 -0.003215586 0.000007420 0.010111986 0.018759347 0.000011439 0.009615142 0.002295631 0.002835712 -0.001498703 0.002294003 -0.002839914 -0.001496117 -0.006023042 0.000002662 0.002743918 0.001687715 -0.000000325 -0.000985621 0.001277912 -0.000000637 -0.000955476 -0.000720305 -0.000001020 -0.001782217 -0.001876883 -0.000000672 -0.000043571 0.090417913 0.027893361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1443.81398113760 -1443.81404008255 -0.000058944949 -1443.81403676329 0.000003319266 -1443.81404035263 -0.000003589345 -1443.81404049021 -0.000000137577 -1443.81404067031 -0.000000180105 -1443.81404068470 -0.000000014385 -1443.81404068526 -0.000000000563 -1443.81404068575 -0.000000000487 -1443.81404068584 -0.000000000095 -1443.81404068583 0.000000000011 -1443.81404069 11 1.438219473948e+03 -6.604265912051e+03 2.115732525020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731957 -18.832943 -18.832656 -18.830185 -18.830067 -18.793071 -14.243723 -14.240985 -10.031453 -10.019447 -10.018078 -10.004847 -9.986573 -9.985173 -9.984201 -9.980622 -9.961227 -9.959578 -9.955511 -9.954001 -9.952734 -9.210932 -7.036741 -7.023131 -7.022376 -1.143345 -1.140822 -0.988801 -0.988635 -0.986310 -0.870497 -0.844788 -0.799653 -0.796767 -0.776717 -0.726378 -0.718344 -0.693075 -0.681358 -0.642836 -0.600060 -0.589164 -0.563107 -0.545074 -0.532402 -0.504717 -0.503106 -0.501047 -0.497481 -0.493049 -0.488084 -0.468966 -0.464846 -0.456177 -0.451198 -0.433730 -0.423412 -0.411508 -0.404427 -0.397778 -0.391481 -0.385974 -0.371649 -0.363766 -0.350291 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97476 1.01014 1.09173 0.92764 1.78798 1.79918 1.80018 0.22835 0.22791 0.22737 0.73666 0.87436 0.89219 0.66892 0.90579 0.89857 1.13257 0.85911 0.97814 0.87981 1.34689 0.99398 1.01385 0.44310 0.29126 0.26262 1.13278 0.85879 0.99462 0.92983 1.32047 0.94828 1.01213 0.41805 0.22511 0.33839 1.13277 0.85880 0.99361 0.93010 1.08648 1.11792 1.07789 0.29750 0.31839 0.37470 1.13278 0.85879 0.99414 0.93109 0.92915 1.31272 1.03932 0.20893 0.42054 0.35354 1.13278 0.85879 0.99437 0.93132 0.90266 1.33173 1.04650 0.19456 0.43028 0.35561 1.15966 0.83046 0.89502 0.64474 0.97295 0.97487 0.96155 0.12126 0.13874 0.27652 1.15966 0.83046 0.89453 0.64809 0.94819 0.99292 0.96824 0.06348 0.18197 0.29135 1.17437 0.81383 0.75424 0.47076 0.90794 0.89979 0.79459 -0.10639 -0.27106 0.18212 1.17458 0.81369 0.78627 0.40652 0.92589 0.76454 0.79151 0.05257 0.14208 0.11604 1.17438 0.81383 0.75539 0.61834 0.92842 0.93910 0.74394 0.16322 0.17994 0.19632 1.17440 0.81387 0.75767 0.61892 0.89996 0.95904 0.74519 0.14541 0.22249 0.17027 1.17434 0.81390 0.75131 0.45626 0.89730 0.81372 0.90213 -0.08267 0.17880 -0.21653 1.17439 0.81389 0.76571 0.38779 0.86861 0.85222 0.85394 -0.15017 -0.14637 0.16212 1.17439 0.81390 0.76592 0.37909 0.94328 0.79735 0.83442 -0.24176 -0.07098 0.18655 1.17436 0.81390 0.75555 0.63249 0.97635 0.88817 0.75304 0.16742 0.16052 0.18021 1.17440 0.81396 0.75500 0.56847 0.92813 0.76783 0.90969 0.15026 0.20635 0.06683 1.17441 0.81399 0.75707 0.56366 0.89350 0.76467 0.94294 0.03824 0.18787 0.20270 1.17437 0.81408 0.75345 0.52788 0.88711 0.79555 0.93601 -0.05152 0.20884 0.16462 1.17438 0.81406 0.75329 0.54036 0.93845 0.78854 0.89077 0.14535 0.17848 -0.01733 1.17454 0.81395 0.75518 0.65281 0.80814 0.79955 0.91495 -0.01103 0.19885 0.00856 0.50358 0.16718 0.49899 0.16951 0.49509 0.16273 0.51463 0.22117 0.50890 0.20910 0.50987 0.22351 0.50989 0.22303 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 24 25 26 27 28 Cl O O O O O N N C C C C C C C C C C C C C H H H H H H H -0.019580 -0.201321 -0.178457 -0.188153 -0.181016 -0.178610 0.024214 0.021106 0.379805 0.026316 -0.512875 -0.507210 0.311435 0.417877 0.417848 -0.502013 -0.340928 -0.339032 -0.210388 -0.206352 -0.115498 0.329247 0.331494 0.342182 0.264199 0.282000 0.266628 0.267080 0.00000 -1.57114609e+00 -2.38478773e-01 -2.60364674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9935 -0.6062 -0.6618 4.0930 -142.7235 -150.2181 -125.0396 -2.7944 -0.7887 -9.6137 -3.3964 -10.8910 14.2874 -2.7944 -0.7887 -9.6137 25.8076 33.1349 11.9547 -7.7431 -16.6803 49.0352 32.9708 0.2142 9.8678 -16.8264 -9421.4560 -2401.5759 -825.4651 -880.0170 -430.2056 -713.8073 -538.0669 -233.3751 -436.0396 -2130.8766 -1553.7436 -528.5820 -216.8248 -61.5453 -182.5208 0 -1443.8140407 4.72E-9 4.936E-5 -2.5251468,-8.0972077,10.6223546,-2.0776027,-0.586397,-7.1475547 C01 [X(C13H7Cl1N2O5)] -1.5711461 -0.2384788 -0.2603647 @ -0.000060828 -0.000029665 -0.000026363 0.000016048 -0.000034192 -0.000125074 -0.000030918 0.000045815 -0.000043349 -0.000030490 -0.000019186 0.000063471 0.000062547 -0.000020125 -0.000084505 0.000105123 0.000000413 0.000036966 -0.000038254 -0.000044610 0.000157805 -0.000087886 0.000063751 -0.000111955 0.000027272 0.000072431 0.000045742 0.000027221 -0.000028459 0.000137200 0.000016179 -0.000062164 -0.000036967 -0.000048313 0.000000764 -0.000035287 -0.000077890 0.000023653 0.000006003 -0.000008759 -0.000015263 -0.000038511 -0.000009352 0.000002149 0.000054817 0.000022863 0.000007605 -0.000006801 -0.000011329 -0.000002009 -0.000013918 0.000079782 0.000012019 -0.000012940 0.000004598 -0.000010425 -0.000034269 -0.000088578 -0.000036112 -0.000041451 0.000102473 0.000059788 0.000107203 -0.000000394 0.000014907 -0.000004344 0.000000279 0.000004249 -0.000002417 0.000017400 -0.000000352 0.000001011 0.000009435 0.000004572 0.000001607 -0.000007706 -0.000003167 -0.000000386 0.000000249 -0.000005691 0.000011359 0.000009226 -0.000000694 -0.000004647 299.6024999999998 AuxInfo=1/0/N:17,18,19,20,11,12,16,13,9,21,15,14,10,1,8,7,2,4,6,3,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28ClO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s5;s4s6;;s2s9;s9;s9;s10;s7s12;s8s11;s14s15;s13;s13;s17;s18;s1s19s20;s11;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000257869 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H7ClN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.6024999999998 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,16,13,9,21,15,14,10,1,8,7,2,4,6,3,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28ClO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s5;s4s6;;s2s9;s9;s9;s10;s7s12;s8s11;s14s15;s13;s13;s17;s18;s1s19s20;s11;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30404.inp" -scrdir="/scratch/" chk=000257869-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257869 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 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000179 0.000050 0.020368 0.007612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.4998499468 232 544 232 78 78 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 28 28 28 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 0 0 0 0 0 299.6024999999998 AuxInfo=1/0/N:17,18,19,20,11,12,16,13,9,21,15,14,10,1,8,7,2,4,6,3,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28ClO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s5;s4s6;;s2s9;s9;s9;s10;s7s12;s8s11;s14s15;s13;s13;s17;s18;s1s19s20;s11;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.817949 0.000000 10.933462 4.969712 0.000000 7.788970 6.280243 7.157097 0.000000 11.685532 6.378331 2.282708 6.333757 0.000000 9.816978 7.129349 6.339385 2.282456 4.882182 0.000000 10.712057 5.158149 1.287291 6.110003 1.288032 5.101579 0.000000 8.588741 6.075896 6.110092 1.289315 5.094881 1.287126 4.984284 0.000000 7.063289 2.391968 4.191494 4.182441 4.817114 4.816659 3.800273 3.795691 0.000000 6.119513 1.269000 5.095145 5.178165 6.140868 6.192870 5.005794 5.067704 1.514253 0.000000 7.017651 3.628041 5.022959 2.767679 5.025802 3.649173 4.296887 2.498053 1.415142 2.570951 0.000000 8.336612 2.838514 2.774554 5.015767 3.647800 5.025999 2.499550 4.291896 1.417566 2.508396 2.447393 0.000000 4.627150 2.408326 6.464534 5.242455 7.383990 6.693558 6.306921 5.462609 2.614772 1.494357 3.125475 3.830270 0.000000 9.371679 4.213897 2.381234 4.776847 2.381216 4.171729 1.493727 3.765227 2.436505 3.803855 2.803172 1.405948 5.017555 0.000000 8.254839 4.769745 4.777374 2.380510 4.164125 2.381640 3.764449 1.492186 2.435904 3.846328 1.410563 2.799792 4.518955 2.396560 0.000000 9.374973 5.049030 3.643863 3.643247 2.760196 2.765307 2.492628 2.491700 2.858824 4.370115 2.471624 2.468587 5.339860 1.408486 1.405821 0.000000 4.095295 3.673244 6.947926 4.780835 7.591698 6.347361 6.634837 5.131002 3.097091 2.564021 3.163525 4.333171 1.422474 5.294618 4.419500 5.372879 0.000000 4.093134 2.853137 7.540033 6.323410 8.622925 7.932005 7.500392 6.674774 3.859142 2.497942 4.390156 5.001940 1.422925 6.263475 5.800180 6.640668 2.452889 0.000000 2.784861 4.837590 8.332642 5.522511 8.950005 7.315636 8.021314 6.101731 4.496070 3.848796 4.421574 5.742403 2.460882 6.679276 5.619847 6.667664 1.410029 2.833182 0.000000 2.787590 4.244384 8.834724 6.899352 9.841890 8.725853 8.752719 7.446064 5.050919 3.803117 5.366986 6.263272 2.460512 7.471867 6.759338 7.726529 2.836119 1.406150 2.467562 0.000000 1.813755 5.042567 9.162304 6.527056 9.964957 8.432127 8.958623 7.175281 5.283692 4.305963 5.356201 6.550130 2.813409 7.627114 6.660260 7.715697 2.426640 2.424136 1.409695 1.412108 0.000000 6.239422 3.986847 6.099822 2.407632 6.086554 3.958042 5.389216 2.680561 2.198611 2.832555 1.093256 3.451932 2.880010 3.895536 2.162860 3.444394 2.740559 4.011175 3.790581 4.787838 4.673738 0.000000 8.638180 2.567523 2.448261 6.087162 3.988054 6.094288 2.711731 5.385296 2.182823 2.698846 3.440828 1.093877 4.099393 2.176182 3.893318 3.454135 4.788444 5.101903 6.166950 6.414540 6.844216 4.364623 0.000000 10.331390 6.113082 3.993992 3.997910 2.444650 2.454143 2.717219 2.719581 3.951733 5.462715 3.463967 3.460178 6.412521 2.188652 2.187189 1.092909 6.368321 7.719053 7.618706 8.780060 8.714239 4.344291 4.357415 0.000000 4.945854 4.014493 6.415514 4.232295 6.853866 5.575692 5.989984 4.436724 2.805016 2.811391 2.689939 3.910160 2.192320 4.664557 3.737052 4.635025 1.094582 3.451133 2.161038 3.930158 3.413996 2.461689 4.501031 5.568337 0.000000 4.964503 2.533058 7.478136 6.923150 8.722094 8.409831 7.556452 7.182709 4.122298 2.668050 4.833774 5.101600 2.171134 6.418743 6.213071 6.931714 3.437845 1.094581 3.927469 2.177167 3.424677 4.583977 5.043874 8.015086 4.348712 0.000000 2.914483 5.799988 8.874299 5.602344 9.320794 7.382767 8.483338 6.242558 5.166318 4.742029 4.911387 6.362536 3.455643 7.154078 5.942002 7.009314 2.182467 3.926439 1.093438 3.454274 2.178051 4.261560 6.860611 7.875751 2.496447 5.020673 0.000000 2.917294 4.916095 9.695836 7.838534 10.790940 9.710847 9.676116 8.426186 6.002399 4.677781 6.356399 7.178187 3.455844 8.423961 7.754509 8.716520 3.929490 2.180464 3.453694 1.093452 2.179803 5.761309 7.252862 9.776054 5.023444 2.524943 4.350221 0.000000 C13H7ClN2O5 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 0 0 0 0 0 299.6024999999998 AuxInfo=1/0/N:17,18,19,20,11,12,16,13,9,21,15,14,10,1,8,7,2,4,6,3,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28ClO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s5;s4s6;;s2s9;s9;s9;s10;s7s12;s8s11;s14s15;s13;s13;s17;s18;s1s19s20;s11;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4747006 0.1284488 0.1060269 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= 10440 NPrTT= 54417 LenC2= 8649 LenP2D= 28035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.16D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 220 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1443.20988775661 -1442.38224796389 0.827639792717 -1437.76959894496 4.612649018924 -1443.32634410622 -5.556745161257 -1443.62646531679 -0.300121210564 -1443.73963786901 -0.113172552227 -1443.74476919725 -0.005131328242 -1443.80886774954 -0.064098552282 -1443.81315731542 -0.004289565880 -1443.81364741452 -0.000490099098 -1443.81378155534 -0.000134140822 -1443.81387157835 -0.000090023013 -1443.81387543366 -0.000003855313 -1443.81402902737 -0.000153593704 -1443.81401768340 0.000011343967 -1443.81402963753 -0.000011954126 -1443.81403010641 -0.000000468888 -1443.81403042145 -0.000000315036 -1443.81403047567 -0.000000054214 -1443.81403048477 -0.000000009104 -1443.81403048581 -0.000000001038 -1443.81403048616 -0.000000000354 -1443.81403048614 0.000000000025 -1443.81403048618 -0.000000000040 -1443.81403049 24 1.438219610186e+03 -6.604266385009e+03 2.115732894390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 939524096 MDV= 574070953 LenX= 574070953 LenY= 574016688 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603100. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 8.67D+02 1.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.37D+03 9.56D+00. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 2.92D+00 3.09D-01. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 6.11D-03 1.12D-02. 81 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 1.73D-06 1.47D-04. 23 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 1.49D-10 6.96D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.05D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 443 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.530 13.364 193.060 10.084 -16.447 96.032 615.272 17.880 483.010 37.375 -61.369 182.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2115.600S 2018-02-22T17:35:15.000+01:00 -100.73194 -18.83294 -18.83266 -18.83019 -18.83007 -18.79307 -14.24372 -14.24098 -10.03145 -10.01944 -10.01807 -10.00484 -9.98657 -9.98517 -9.98420 -9.98062 -9.96123 -9.95958 -9.95551 -9.95399 -9.95273 -9.21092 -7.03673 -7.02312 -7.02236 -1.14334 -1.14082 -0.98880 -0.98863 -0.98631 -0.87049 -0.84479 -0.79965 -0.79677 -0.77672 -0.72637 -0.71834 -0.69307 -0.68136 -0.64283 -0.60006 -0.58916 -0.56311 -0.54507 -0.53240 -0.50472 -0.50311 -0.50105 -0.49748 -0.49305 -0.48808 -0.46897 -0.46484 -0.45618 -0.45120 -0.43373 -0.42341 -0.41151 -0.40442 -0.39778 -0.39148 -0.38597 -0.37165 -0.36376 -0.35029 -0.31939 -0.30621 -0.30307 -0.29733 -0.29540 -0.29373 -0.29014 -0.28359 -0.27480 -0.27011 -0.26714 -0.25724 -0.24334 -0.17269 -0.16774 -0.14403 -0.09470 -0.08425 -0.07731 -0.03929 -0.03532 0.01118 0.03941 0.04734 0.06583 0.07141 0.09476 0.10062 0.10684 0.11322 0.11497 0.12016 0.12053 0.12943 0.13533 0.14911 0.15849 0.17103 0.17655 0.18542 0.20030 0.20470 0.21606 0.22476 0.23037 0.23841 0.24720 0.25351 0.26228 0.26876 0.27340 0.28066 0.28256 0.28443 0.29515 0.30474 0.30959 0.31716 0.32554 0.32783 0.33579 0.33968 0.34766 0.35697 0.36027 0.36745 0.37265 0.37694 0.38392 0.39124 0.39738 0.41116 0.41845 0.44027 0.44411 0.44848 0.46898 0.47954 0.48389 0.50319 0.50400 0.51058 0.51070 0.52468 0.52732 0.53347 0.55288 0.55840 0.57089 0.58128 0.59523 0.60014 0.60913 0.62298 0.63160 0.63818 0.64906 0.66294 0.66486 0.66769 0.68415 0.70123 0.71480 0.71723 0.73823 0.74806 0.76066 0.76402 0.78068 0.80070 0.81710 0.84861 0.86749 0.87921 0.89091 0.91394 0.92570 0.94818 0.95523 0.97920 0.99167 0.99779 1.01916 1.02236 1.06773 1.06973 1.08762 1.09818 1.15406 1.20093 1.23678 1.27806 1.31756 1.31879 1.37371 1.39446 1.42633 1.52231 1.53623 1.62928 1.70720 1.74578 5.84686 5.87899 5.88162 8.78113 22.19116 22.35552 22.46621 22.50142 22.52081 22.52619 22.56412 22.61827 22.62968 22.64181 22.66217 22.72008 22.73447 31.29819 31.32778 41.41623 41.42190 41.50627 41.51759 41.53738 217.68331 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 24 25 26 27 28 Cl O O O O O N N C C C C C C C C C C C C C H H H H H H H -0.019581 -0.201330 -0.178461 -0.188148 -0.181023 -0.178617 0.024176 0.021119 0.379783 0.026319 -0.512746 -0.507318 0.311413 0.418062 0.417801 -0.502115 -0.340855 -0.339015 -0.210391 -0.206328 -0.115517 0.329231 0.331499 0.342210 0.264162 0.281980 0.266624 0.267067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O O N N C C C C C C C C C C C C C -0.019581 -0.201330 -0.178461 -0.188148 -0.181023 -0.178617 0.024176 0.021119 0.379783 0.026319 -0.183515 -0.175819 0.311413 0.418062 0.417801 -0.159905 -0.076693 -0.057036 0.056233 0.060739 -0.115517 0.00000 1.60285931e+00 -1.04444268e-02 -1.54918433e-01 3.05529534e+02 1.33638474e+01 1.93059613e+02 1.00836328e+01 -1.64465259e+01 9.60319498e+01 -3.3134 -2.1749 -0.0011 0.0005 0.0018 3.0326 21.9515 38.1625 47.1665 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9323 38.1622 47.1597 50.1664 60.7580 89.0927 117.6028 134.7379 144.2128 191.9376 202.1002 208.0875 258.1303 300.0120 305.1016 323.5829 345.2081 378.9040 410.1742 438.8309 463.9606 474.6285 499.8047 500.8692 547.0714 590.3322 623.3101 640.9899 682.1232 688.4986 697.3500 705.9902 723.8512 729.0864 765.0958 801.0177 836.1332 851.9396 867.7134 956.2474 968.0589 971.3533 974.3180 981.2762 986.3004 988.6482 1003.3634 1073.3261 1075.6001 1107.5862 1115.1005 1170.0043 1188.5096 1205.9692 1217.0392 1244.1437 1285.7721 1297.8863 1368.4642 1379.9767 1385.1514 1394.3794 1401.6942 1434.6683 1458.2826 1474.9454 1539.7511 1574.4285 1589.3178 1596.4746 1613.8564 3150.5107 3158.0154 3175.7587 3178.7888 3179.3406 3180.8962 3191.9453 14.0613 10.0388 10.2575 13.0607 5.7060 10.9810 9.9651 13.4878 10.6253 5.7132 6.7843 6.8266 7.7818 6.1719 8.9059 11.8552 10.9761 8.9690 2.9490 5.7369 5.5057 4.3024 8.2223 7.3860 5.8494 5.8179 7.0792 5.2904 10.9934 8.8882 2.9030 4.6427 9.0216 9.7664 3.3326 8.7756 1.2883 1.7216 8.8937 2.1080 1.5672 1.4514 2.3425 1.5721 1.6000 3.3102 3.4368 1.8579 1.9276 1.5746 1.3566 4.8195 1.1869 14.1519 9.4266 1.2284 4.5222 1.2737 5.0967 9.7316 10.2846 5.7035 4.1794 5.4984 3.7378 2.4640 10.7056 7.5492 7.5677 6.5681 8.1724 1.0891 1.0891 1.0961 1.0958 1.0934 1.0934 1.0930 0.0040 0.0086 0.0134 0.0194 0.0124 0.0514 0.0812 0.1443 0.1302 0.1240 0.1633 0.1742 0.3055 0.3273 0.4884 0.7314 0.7707 0.7587 0.2923 0.6509 0.6983 0.5710 1.2102 1.0917 1.0314 1.1946 1.6205 1.2807 3.0137 2.4824 0.8317 1.3634 2.7850 3.0587 1.1494 3.3175 0.5307 0.7362 3.9453 1.1357 0.8653 0.8069 1.3102 0.8919 0.9170 1.9063 2.0386 1.2610 1.3139 1.1381 0.9939 3.8871 0.9878 12.1265 8.2264 1.1203 4.4048 1.2641 5.6235 10.9189 11.6261 6.5336 4.8381 6.6679 4.6832 3.1583 14.9542 11.0254 11.2625 9.8631 12.5410 6.3694 6.3992 6.5134 6.5240 6.5116 6.5185 6.5612 0.0554 0.2537 0.0213 0.0104 0.4815 6.2881 6.0642 1.7656 3.6630 3.7775 0.8524 1.5710 0.2203 0.3052 1.9227 0.1726 1.6154 7.4988 0.1363 11.3643 0.8487 13.4665 5.4278 15.2233 10.0311 6.1463 0.7511 16.5535 34.7626 19.7613 38.5854 2.5050 0.0696 25.9094 34.1135 15.6201 7.3270 47.0055 8.3770 38.2287 5.1665 20.2033 35.7044 12.2466 13.4842 2.5594 19.0893 122.8707 24.5184 76.0443 10.0529 3.7758 34.9723 294.0132 229.8066 0.0860 220.0376 6.8374 11.7474 46.5300 148.8231 8.5709 29.3853 17.1818 12.8473 18.1189 147.9645 17.8222 89.8659 98.3937 11.7936 6.5247 0.1352 2.5282 5.8837 11.3247 2.0139 26.9343 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.02 0.15 0.27 -0.01 -0.14 -0.36 -0.15 0.01 0.22 0.14 -0.04 -0.25 -0.11 0.04 0.33 0.09 0.01 -0.02 -0.11 0.02 0.21 0.09 -0.02 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