Gaussian 09 GINC-KIMIK2076 CBGUSER 000039401 EM64L-G09RevD.01 8-May-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 213.57619999999991 0 1 AuxInfo=1/0/N:14,15,11,13,8,12,5,7,6,10,9,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:27ClOO1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s2s5;s6;s3s4;s1s6;s6;s8s9;s10;s11;s13s14;s5;s5;s4;s7;s7;s8;s12;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4465.inp" -scrdir="/scratch/" chk=000039401.chk nprocshared=4 mem=3GB #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 000039401 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 10 7 27 9 5 9 18 7 16 17 8 10 11 19 20 12 21 12 13 14 23 22 15 24 15 25 26 1.7292 1.4216 0.9725 1.2267 1.4457 1.3846 1.016 1.5204 1.0949 1.0944 1.4338 1.4082 1.4065 1.0938 1.0946 1.3416 1.0865 1.492 1.3948 1.3948 1.0884 1.0855 1.3949 1.0872 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 9 4 4 4 7 7 16 8 8 10 2 2 2 5 5 19 6 6 12 3 3 4 1 1 6 6 6 14 8 8 9 10 10 15 11 11 15 13 13 14 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 27 9 18 18 7 16 17 16 17 17 10 11 11 5 19 20 19 20 20 12 21 21 4 12 12 6 13 13 14 23 23 9 22 22 15 24 24 15 25 25 14 26 26 107.4725 122.948 117.2799 119.7718 110.669 106.5876 109.5534 110.5084 110.4231 109.0106 123.0676 118.6718 118.2605 108.7429 108.2806 108.5666 110.5695 111.9537 108.6395 123.5314 115.3115 121.1566 125.6098 122.5741 111.816 121.0479 118.1022 120.8499 120.8899 120.4287 118.6814 119.7972 121.4258 118.7744 120.0049 120.9608 119.0343 120.0003 120.0185 119.9812 119.9945 120.0139 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 9 9 9 18 18 18 5 5 18 18 4 4 4 16 16 16 17 17 17 10 10 11 11 8 8 11 11 8 8 10 10 6 6 21 21 3 3 4 4 1 1 6 6 6 6 23 23 10 10 24 24 11 11 25 25 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 5 5 5 5 5 5 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 19 20 7 16 17 7 16 17 3 12 3 12 2 19 20 2 19 20 2 19 20 12 21 12 21 1 13 1 13 14 23 14 23 9 22 9 22 8 22 8 22 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26 60.8155 -178.9972 -61.2197 -90.0065 149.7896 31.9832 89.7756 -30.4283 -148.2347 0.0088 179.9035 -179.768 0.1267 -60.7398 -179.4988 59.2138 57.092 -61.6671 177.0456 177.782 59.023 -62.2643 -87.9145 91.8421 92.0329 -88.2105 0.0011 179.9413 -179.9464 -0.0063 -179.9452 0.0895 0.0048 -179.9606 179.2407 -0.1728 -0.5022 -179.9157 0.6771 -179.8938 -179.2213 0.2077 179.9499 -0.0416 0.0081 -179.9835 -0.005 179.9959 179.9609 -0.0381 -0.0082 -179.9963 179.9835 -0.0045 0.0067 179.9948 -179.9943 -0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6096 LenP2D= 19897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.64D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00195 0.00403 0.00544 0.00896 0.01302 0.01867 0.01901 0.01932 0.02012 0.02082 0.02118 0.02145 0.02156 0.02157 0.02162 0.02189 0.02438 0.02993 0.04251 0.04537 0.05374 0.05606 0.06098 0.09481 0.11629 0.12817 0.13761 0.14831 0.15897 0.15943 0.16001 0.16008 0.16054 0.16181 0.16405 0.18036 0.20641 0.21902 0.22010 0.22095 0.22399 0.22811 0.23889 0.24813 0.25429 0.25924 0.27258 0.28738 0.30823 0.33709 0.34250 0.34381 0.34459 0.34561 0.35037 0.35152 0.35248 0.35272 0.35316 0.35439 0.39198 0.41027 0.41796 0.42762 0.42842 0.45061 0.45734 0.45954 0.46365 0.47325 0.48869 0.52771 0.57298 0.81743 RFO step: Lambda=-1.75611904D-08. 1 2 3 0.00152644 0.00000101 0.00000000 0.00000068 0.00000016 0.00000016 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 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 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 3.45588 2.77879 1.87232 2.40555 2.78596 2.63567 1.92894 2.91518 2.08663 2.09037 2.77664 2.69316 2.70041 2.08351 2.09240 2.58158 2.07513 2.81922 2.66000 2.65652 2.06937 2.07644 2.66761 2.06653 2.67591 2.06907 2.06895 1.88686 2.11689 2.07573 2.08542 1.96325 1.88733 1.89635 1.90978 1.90033 1.90613 2.12093 2.13678 2.02546 1.95249 1.83468 1.94698 1.91164 1.91335 1.90259 2.21531 2.04638 2.02148 2.11757 2.16183 2.00378 2.10251 2.03604 2.14463 2.13029 2.07230 2.08056 2.09813 2.12958 2.05547 2.08213 2.09195 2.10910 2.09437 2.09331 2.09549 2.08947 2.08858 2.10513 1.21889 -2.99105 -0.93152 -1.42788 2.74433 0.67737 1.82314 -0.28783 -2.35479 0.05108 -3.09177 3.08265 -0.06020 -1.09497 -3.12201 1.07435 1.00309 -1.02396 -3.11078 3.08525 1.05821 -1.02862 -3.04848 0.08765 0.10034 -3.04671 0.00713 -3.14008 -3.14126 -0.00528 3.13991 0.00814 0.00517 -3.12659 -3.13355 0.01253 0.01344 -3.12367 0.00840 -3.13749 -3.13190 0.00540 3.13850 -0.00289 0.00233 -3.13906 -0.00218 -3.13939 3.12955 -0.00766 0.00100 3.14005 -3.14080 -0.00174 -0.00106 -3.14009 3.13614 -0.00289 -0.00002 0.00003 0.00000 0.00006 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -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 -0.00001 0.00000 0.00000 0.00001 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 0.00000 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 0.00001 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 -0.00014 0.00006 -0.00002 0.00009 -0.00003 -0.00004 0.00000 -0.00006 0.00001 0.00001 -0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00001 -0.00001 0.00019 -0.00005 0.00000 -0.00005 -0.00007 -0.00002 0.00001 -0.00005 0.00004 0.00005 0.00001 -0.00005 -0.00010 0.00007 0.00001 0.00005 0.00001 -0.00006 -0.00001 -0.00003 0.00005 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00007 -0.00007 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00018 0.00009 0.00008 0.00060 0.00058 0.00063 0.00032 0.00031 0.00036 0.00009 -0.00002 0.00036 0.00025 -0.00036 -0.00033 -0.00033 -0.00034 -0.00031 -0.00031 -0.00043 -0.00040 -0.00040 0.00033 0.00032 0.00039 0.00038 0.00015 0.00004 0.00009 -0.00002 -0.00009 -0.00008 -0.00003 -0.00002 0.00004 0.00002 0.00006 0.00004 0.00030 0.00032 0.00041 0.00044 -0.00006 -0.00004 0.00005 0.00007 0.00005 0.00005 0.00004 0.00004 -0.00002 -0.00006 -0.00004 -0.00008 -0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00006 -0.00003 0.00001 -0.00005 -0.00004 0.00004 0.00000 0.00000 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00045 -0.00044 -0.00046 0.00027 0.00030 0.00034 0.00006 0.00009 0.00012 -0.00010 -0.00001 0.00011 0.00021 0.00016 0.00020 0.00015 0.00013 0.00017 0.00012 0.00006 0.00010 0.00005 0.00076 0.00072 0.00079 0.00075 -0.00001 0.00010 -0.00003 0.00008 -0.00001 0.00005 0.00002 0.00007 0.00004 0.00003 0.00008 0.00007 0.00031 0.00031 0.00021 0.00022 0.00002 0.00003 -0.00009 -0.00007 -0.00011 -0.00001 -0.00016 -0.00006 0.00000 0.00004 -0.00001 0.00003 0.00009 0.00005 0.00000 -0.00004 -0.00015 0.00009 -0.00001 0.00010 -0.00002 -0.00009 0.00000 -0.00006 0.00000 0.00002 -0.00006 -0.00003 0.00003 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00001 -0.00001 0.00021 -0.00007 0.00006 -0.00008 -0.00006 -0.00006 -0.00003 -0.00001 0.00004 0.00005 -0.00004 -0.00007 -0.00007 0.00009 0.00002 0.00006 0.00001 -0.00007 -0.00003 -0.00004 0.00007 -0.00002 0.00007 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00027 -0.00035 -0.00038 0.00087 0.00088 0.00097 0.00038 0.00039 0.00048 -0.00002 -0.00003 0.00047 0.00046 -0.00020 -0.00014 -0.00018 -0.00021 -0.00015 -0.00019 -0.00037 -0.00031 -0.00035 0.00110 0.00104 0.00119 0.00113 0.00014 0.00014 0.00005 0.00005 -0.00009 -0.00003 -0.00001 0.00006 0.00008 0.00006 0.00014 0.00011 0.00061 0.00064 0.00063 0.00065 -0.00004 -0.00001 -0.00004 -0.00001 -0.00005 0.00004 -0.00012 -0.00002 -0.00002 -0.00002 -0.00006 -0.00006 0.00007 0.00007 -0.00003 -0.00003 3.45573 2.77888 1.87231 2.40565 2.78595 2.63558 1.92894 2.91511 2.08663 2.09039 2.77658 2.69313 2.70043 2.08350 2.09236 2.58158 2.07513 2.81921 2.66004 2.65650 2.06936 2.07644 2.66759 2.06653 2.67592 2.06906 2.06895 1.88685 2.11696 2.07571 2.08541 1.96346 1.88726 1.89641 1.90970 1.90027 1.90606 2.12090 2.13677 2.02550 1.95255 1.83464 1.94691 1.91157 1.91345 1.90261 2.21537 2.04639 2.02141 2.11753 2.16179 2.00386 2.10249 2.03610 2.14458 2.13028 2.07230 2.08057 2.09812 2.12963 2.05543 2.08215 2.09193 2.10911 2.09436 2.09335 2.09547 2.08948 2.08861 2.10509 1.21862 -2.99140 -0.93190 -1.42701 2.74522 0.67834 1.82352 -0.28744 -2.35431 0.05107 -3.09180 3.08312 -0.05974 -1.09517 -3.12215 1.07417 1.00288 -1.02410 -3.11097 3.08488 1.05790 -1.02897 -3.04738 0.08869 0.10153 -3.04558 0.00727 -3.13994 -3.14120 -0.00523 3.13981 0.00811 0.00517 -3.12654 -3.13346 0.01258 0.01358 -3.12356 0.00901 -3.13685 -3.13127 0.00605 3.13846 -0.00289 0.00229 -3.13907 -0.00223 -3.13934 3.12943 -0.00768 0.00097 3.14003 -3.14086 -0.00180 -0.00099 -3.14002 3.13611 -0.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.004698 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.196867e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 10 7 27 9 5 9 18 7 16 17 8 10 11 19 20 12 21 12 13 14 23 22 15 24 15 25 26 1.8288 1.4705 0.9908 1.273 1.4743 1.3947 1.0208 1.5426 1.1042 1.1062 1.4693 1.4252 1.429 1.1025 1.1072 1.3661 1.0981 1.4919 1.4076 1.4058 1.0951 1.0988 1.4116 1.0936 1.416 1.0949 1.0948 -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 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 7 5 5 9 4 4 4 7 7 16 8 8 10 2 2 2 5 5 19 6 6 12 3 3 4 1 1 6 6 6 14 8 8 9 10 10 15 11 11 15 13 13 14 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 27 9 18 18 7 16 17 16 17 17 10 11 11 5 19 20 19 20 20 12 21 21 4 12 12 6 13 13 14 23 23 9 22 22 15 24 24 15 25 25 14 26 26 108.109 121.2891 118.9305 119.4856 112.4861 108.1363 108.6531 109.4223 108.8809 109.213 121.5201 122.4283 116.0504 111.8696 105.1196 111.5538 109.529 109.6271 109.0104 126.928 117.249 115.8224 121.3277 123.8639 114.8083 120.4648 116.6563 122.8782 122.0568 118.7339 119.207 120.2138 122.0159 117.7698 119.2973 119.8602 120.8425 119.9987 119.9379 120.063 119.7179 119.6671 120.6148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 9 9 9 18 18 18 5 5 18 18 4 4 4 16 16 16 17 17 17 10 10 11 11 8 8 11 11 8 8 10 10 6 6 21 21 3 3 4 4 1 1 6 6 6 6 23 23 10 10 24 24 11 11 25 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 7 7 7 5 5 5 5 5 5 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 19 20 7 16 17 7 16 17 3 12 3 12 2 19 20 2 19 20 2 19 20 12 21 12 21 1 13 1 13 14 23 14 23 9 22 9 22 8 22 8 22 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 69.8372 -171.3748 -53.3722 -81.8115 157.2387 38.8107 104.4583 -16.4916 -134.9195 2.9269 -177.1452 176.623 -3.4491 -62.7371 -178.8781 61.5556 57.4727 -58.6683 -178.2346 176.7717 60.6307 -58.9355 -174.665 5.0219 5.7493 -174.5638 0.4086 -179.9133 -179.9807 -0.3025 179.9033 0.4662 0.2965 -179.1407 -179.5389 0.7177 0.7703 -178.973 0.4813 -179.7647 -179.4446 0.3095 179.823 -0.1654 0.1334 -179.855 -0.1247 -179.8735 179.3099 -0.4389 0.057 179.9118 -179.9547 -0.0999 -0.0607 -179.914 179.6878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.57619999999991 AuxInfo=1/0/N:14,15,11,13,8,12,5,7,6,10,9,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:27ClOO1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s2s5;s6;s3s4;s1s6;s6;s8s9;s10;s11;s13s14;s5;s5;s4;s7;s7;s8;s12;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.649908 0.000000 5.061227 4.448835 0.000000 5.502838 2.837174 2.323768 0.000000 6.732328 2.391997 2.893254 1.445725 0.000000 2.735869 7.000518 4.255784 4.827964 6.201758 0.000000 6.790593 1.421611 3.544231 2.439975 1.520409 6.860547 0.000000 3.095064 5.917314 2.822149 3.625877 4.918197 1.433827 5.596688 0.000000 4.663886 3.872728 1.226665 1.384647 2.486938 3.803352 3.294978 2.452606 0.000000 1.729208 7.364260 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4.817544 2.970176 3.834632 2.084849 5.523374 5.523487 2.494890 6.688807 6.688992 7.201368 2.286569 2.941152 0.000000 7.840789 2.047641 4.335522 3.388354 2.162541 7.906168 1.093788 6.607305 4.248826 8.481552 8.845835 5.550553 9.817523 10.133990 10.571997 2.517879 2.499595 3.918151 0.000000 6.211992 2.051866 3.128802 2.721754 2.180427 6.513157 1.094628 5.229567 3.125684 6.973669 7.591777 4.339130 8.334499 8.858245 9.186096 3.084273 2.540997 3.395480 1.777616 0.000000 3.503914 6.278731 2.533537 4.020083 5.122155 2.137413 5.744812 1.086531 2.670227 3.089225 3.005543 2.118665 4.335150 4.275995 4.812987 5.948630 5.042770 4.460587 6.680115 5.239242 0.000000 3.806292 4.686082 3.331058 2.551039 3.994935 2.712943 4.749169 2.120521 2.227871 3.435885 3.439586 1.085456 4.533151 4.536045 4.993600 4.400309 4.512494 2.208843 5.800736 4.748530 3.089374 0.000000 4.904913 8.053420 4.887449 5.431879 6.716200 2.171102 7.748377 2.664934 4.501415 3.411099 1.088437 3.372529 3.877915 2.141866 3.393366 7.148551 6.735087 5.422446 8.706943 7.590350 3.096182 3.576125 0.000000 2.831404 9.075129 7.297425 7.620748 9.001233 3.427365 9.307410 4.659280 6.796298 2.165066 3.876764 5.436104 1.087189 3.394648 2.144689 9.599710 9.415639 7.393239 10.390601 8.863243 5.187924 5.315975 4.964875 0.000000 5.604323 9.985271 7.196906 7.579080 8.949794 3.418825 9.888528 4.596622 6.727593 3.875774 2.154271 5.389484 3.400070 1.086064 2.153946 9.327070 9.090740 7.382195 10.903557 9.710685 5.089059 5.310489 2.460611 4.288682 0.000000 4.838910 10.416508 8.154912 8.470825 9.903991 3.900474 10.541474 5.333524 7.632003 3.400224 3.400160 6.176825 2.154250 2.154057 1.086063 10.370710 10.213617 8.194589 11.619512 10.237946 5.880250 5.996176 4.286399 2.465811 2.480546 0.000000 5.772438 0.972479 4.125503 2.449009 2.545650 6.170684 1.948555 5.180613 3.378968 6.469198 7.202976 4.016982 7.679083 8.306752 8.517414 2.891989 3.552614 2.337105 2.845274 2.294067 5.642579 3.868695 7.325384 8.134753 9.153403 9.491330 0.000000 1.0858532 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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 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 -100.71218 -18.75827 -18.73919 -14.03669 -10.00641 -9.96803 -9.94129 -9.93571 -9.93205 -9.92265 -9.92031 -9.91887 -9.91886 -9.91745 -9.91491 -9.19318 -7.01850 -7.00523 -7.00438 -0.97402 -0.95027 -0.86324 -0.83917 -0.78127 -0.75022 -0.70356 -0.68226 -0.67045 -0.61152 -0.57776 -0.56059 -0.54588 -0.52561 -0.48153 -0.47710 -0.46485 -0.44769 -0.43762 -0.42335 -0.41272 -0.40067 -0.39574 -0.38424 -0.36940 -0.36788 -0.35675 -0.35281 -0.34547 -0.33041 -0.32386 -0.30398 -0.27761 -0.27643 -0.24887 -0.24158 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9.614496 4.808804 6.289316 5.007139 0.000000 5.724877 9.403901 7.458240 7.229027 8.699516 3.465947 9.481420 4.709396 6.611939 3.897298 2.170549 5.125876 3.438462 1.094902 2.181128 9.079927 9.070358 6.790218 10.550087 9.337281 5.636021 4.625730 2.486565 4.351812 0.000000 4.935686 10.932703 8.320822 8.738844 10.171527 3.967076 10.843150 5.436315 7.799122 3.424845 3.439125 6.360818 2.172864 2.186977 1.094840 10.746873 10.377311 8.538492 11.910932 10.468564 6.010104 6.251177 4.338477 2.514220 2.522094 0.000000 8.012886 0.990791 4.081351 2.740971 2.746612 6.548907 2.012375 5.415083 3.530720 7.691117 6.852969 4.319032 8.863055 8.134677 9.060009 3.119272 3.733211 2.882023 2.875789 2.359090 5.666512 4.320997 6.257270 9.742599 8.551393 10.069730 0.000000 1.0752173 0.1943582 0.1728307 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6030 LenP2D= 19594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.65D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 173 174 174 174 174 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1090.37639027637 -1090.32175760039 0.054632675980 -1090.57714536922 -0.255387768829 -1090.61529228704 -0.038146917813 -1090.69245907544 -0.077166788403 -1090.69569879099 -0.003239715556 -1090.69621751374 -0.000518722744 -1090.69635366479 -0.000136151053 -1090.69636614147 -0.000012476684 -1090.69639872467 -0.000032583199 -1090.69639838932 0.000000335355 -1090.69639889223 -0.000000502909 -1090.69639897679 -0.000000084561 -1090.69639901046 -0.000000033675 -1090.69639901266 -0.000000002200 -1090.69639901271 -0.000000000044 -1090.69639901271 -0.000000000001 -1090.69639901271 -0.000000000003 -1090.69639901 18 1.087383825641e+03 -4.589149509402e+03 1.398866718586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.26076552e-01 5.63557062e-01 -1.19139886e+00 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.023572587 -0.032959966 0.014100846 -0.017991325 -0.021214646 -0.021590531 -0.019683906 0.015647787 0.052010566 0.002359034 -0.000370055 -0.001691407 -0.005578469 0.009252185 0.005930456 0.022840192 -0.002556878 -0.010388734 -0.004797080 0.007873426 0.010848432 -0.013518770 -0.000155593 0.011059863 0.022731095 -0.014190527 -0.049666246 0.015347027 0.024235561 -0.008881587 0.002168108 0.006281385 -0.001141746 -0.010793747 0.002663972 0.002900577 0.008752585 -0.008076192 -0.001357614 0.005827972 0.008675618 -0.003401223 0.009350210 -0.000587088 -0.003107366 -0.007937231 0.001163608 -0.003501431 0.000302483 0.005377882 0.004664605 0.004865622 0.001803032 -0.003017280 -0.005803129 -0.000907048 -0.001087998 0.003347302 0.004112726 0.011841854 -0.009685462 0.002576763 0.007964840 0.002883445 -0.002623198 -0.007899349 -0.005157737 0.002783990 0.001223576 -0.000324347 -0.005774886 0.001079363 0.003062823 0.005101023 -0.002040604 0.005776298 -0.001845633 -0.001598152 0.015229593 -0.006287247 -0.003253711 0.052010566 0.012856695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.72313922909 -1090.72315498259 -0.000015753497 -1090.72315370261 0.000001279981 -1090.72315533110 -0.000001628493 -1090.72315540804 -0.000000076937 -1090.72315541425 -0.000000006213 -1090.72315541458 -0.000000000325 -1090.72315541463 -0.000000000057 -1090.72315541461 0.000000000025 -1090.72315541 9 1.086331181228e+03 -4.530404117479e+03 1.370199033819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 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 -100.711226 -18.758407 -18.733235 -14.036751 -10.006305 -9.980914 -9.947282 -9.942510 -9.939337 -9.932752 -9.932432 -9.932261 -9.928979 -9.928851 -9.925582 -9.190241 -7.015966 -7.002335 -7.001888 -0.947134 -0.924860 -0.847186 -0.824275 -0.771863 -0.744890 -0.700141 -0.684506 -0.672370 -0.608301 -0.579485 -0.559159 -0.539675 -0.525636 -0.480565 -0.474516 -0.450921 -0.442855 -0.432079 -0.422437 -0.408793 -0.396475 -0.390587 -0.372982 -0.369884 -0.356664 -0.352637 -0.347866 -0.339753 -0.334707 -0.321991 -0.300438 -0.286611 -0.275587 -0.274653 -0.238321 -0.234730 -0.220295 -0.213677 -0.206302 -0.105809 -0.059617 -0.029632 -0.024301 0.027723 0.031096 0.054985 0.085516 0.092236 0.096491 0.109801 0.113567 0.115534 0.122553 0.132650 0.137916 0.159037 0.163909 0.168871 0.179278 0.185356 0.195542 0.203582 0.218917 0.227037 0.240210 0.248405 0.255467 0.263139 0.267134 0.275795 0.293381 0.300240 0.310527 0.314527 0.319570 0.328316 0.338602 0.338971 0.348301 0.351024 0.357503 0.360610 0.375468 0.380946 0.387234 0.394899 0.399411 0.406313 0.406943 0.417836 0.431723 0.464709 0.474427 0.481950 0.495388 0.507918 0.518228 0.535219 0.550693 0.576562 0.588307 0.600933 0.617647 0.651595 0.661115 0.670780 0.684406 0.694997 0.709844 0.734188 0.748992 0.757558 0.784127 0.812685 0.824869 0.844292 0.860162 0.875299 0.889733 0.899194 0.912771 0.930813 0.955641 0.975996 0.994606 1.003459 1.039411 1.070962 1.088413 1.096255 1.110649 1.132262 1.138976 1.162250 1.231312 1.236087 1.257539 1.331532 1.393147 1.431247 1.471281 1.615583 1.713425 5.871757 5.905252 5.925407 8.833160 22.247464 22.439780 22.475510 22.500238 22.548618 22.578138 22.597722 22.640303 22.672847 22.730877 22.760997 31.486484 41.472182 41.564634 217.738720 137.016843 29.119349 29.117724 22.045921 15.957752 15.955621 15.954481 15.959928 15.958284 15.955153 15.955315 15.954530 15.953834 15.955527 15.953976 21.398131 20.479210 20.497476 20.497488 2.417242 2.542275 2.150200 1.827964 2.320168 1.582762 1.626465 1.919779 1.752255 1.612902 1.535773 1.613982 1.632573 1.464382 1.189958 1.275893 1.500306 1.477925 1.392117 1.453896 1.250627 1.580143 1.500074 1.593228 1.138924 1.450912 1.413254 1.420495 1.733580 1.580548 1.609626 1.752976 1.239889 2.064957 2.283196 1.519525 2.103217 1.559882 2.074049 2.321132 1.516004 1.484957 1.714874 2.690266 1.624444 1.585044 1.419585 1.335958 1.785785 1.592663 1.327561 1.318454 1.229896 1.270072 1.409364 1.505641 1.585356 1.451736 1.280362 1.158946 1.490882 1.493175 1.316400 1.277929 1.175938 1.523492 1.281842 1.744246 1.472256 1.224452 1.284645 1.504808 1.390906 1.881386 1.433018 1.421152 1.945485 2.051412 1.705529 1.964490 1.943010 1.498959 1.562036 2.217014 1.759455 1.988434 2.232520 1.794004 2.159478 2.092126 1.698655 2.230185 1.587333 1.688046 2.990147 1.980334 1.712496 2.659017 2.244807 2.321142 2.196850 2.540979 3.037587 2.448802 2.562253 2.303117 2.790244 2.532774 3.147177 2.191048 2.765606 2.724482 2.673498 2.702365 2.685974 2.855710 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H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97480 1.00992 1.09023 0.92924 1.80239 1.79599 1.78903 0.22715 0.22813 0.22854 0.92042 0.83410 0.74689 0.94012 0.84680 0.71056 1.13237 0.85949 0.94773 0.90716 1.09273 1.33340 1.00525 0.33731 0.53809 0.29570 1.13252 0.85920 0.97230 0.85926 1.29665 1.04718 1.03327 0.44981 0.35856 0.26557 1.15919 0.83113 0.82377 0.72223 0.96176 1.11421 1.02441 0.12855 0.40275 0.24422 1.17432 0.81427 0.73736 0.60532 0.76625 0.91520 0.95587 0.05645 0.12765 0.20668 1.17435 0.81389 0.75621 0.40946 0.91078 0.83002 0.86606 -0.15188 -0.00650 -0.16300 1.17443 0.81429 0.74738 0.59301 0.95982 0.90647 0.71386 0.21237 0.13996 0.05354 1.17442 0.81393 0.75970 0.54626 0.90558 0.78450 0.90720 -0.03448 0.19435 0.17062 1.17454 0.81408 0.78970 0.22534 0.89653 0.76898 0.82266 0.07931 0.12646 0.06152 1.17451 0.81382 0.74465 0.72853 0.94416 0.80566 0.77372 0.10474 0.15055 0.06692 1.17438 0.81400 0.75352 0.55663 0.93257 0.81866 0.85796 0.10766 0.19913 0.14897 1.17437 0.81399 0.74999 0.56002 0.90435 0.82139 0.88903 0.06742 0.22963 0.15966 1.17438 0.81408 0.75462 0.52125 0.90942 0.83142 0.87599 0.03547 0.19010 0.12219 1.17440 0.81412 0.75428 0.52900 0.91079 0.82150 0.87795 -0.00560 0.19351 0.17697 1.17443 0.81415 0.75830 0.52908 0.94155 0.80376 0.85316 0.14023 0.13825 0.06866 0.51286 0.26404 0.50661 0.25435 0.49708 0.20191 0.51598 0.26172 0.51207 0.25182 0.50363 0.20948 0.51646 0.28005 0.51728 0.25554 0.51118 0.22891 0.51490 0.25041 0.51432 0.24614 0.48930 0.17293 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 Cl O O N C C C C C C C C C C C H H H H H H H H H H H H -0.042154 -0.449237 -0.274315 -0.412208 -0.359372 0.560593 -0.315138 -0.222074 0.240872 -0.307252 -0.363497 -0.369855 -0.228911 -0.246930 -0.221573 0.223105 0.239040 0.301015 0.222303 0.236117 0.286891 0.203488 0.227179 0.259912 0.234691 0.239540 0.337770 0.00000 1.17769436e+00 1.18341546e+00 -1.35296331e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9934 3.0079 -3.4389 5.4621 -90.6714 -95.0340 -99.4428 -6.8855 -6.9708 -3.9206 4.3780 0.0154 -4.3934 -6.8855 -6.9708 -3.9206 106.9138 47.7156 -72.7749 -25.4409 48.9257 19.5327 8.6075 26.1601 -26.4615 -1.2972 -6289.4428 -540.9374 -912.8743 -52.5541 -709.5772 169.3301 191.2492 -281.7322 189.1425 -1172.3397 -1349.0094 -226.8498 -24.9562 -87.3290 60.7545 0 -1090.7231554 5.142E-9 1.706E-5 3.2549456,0.0114439,-3.2663895,-5.1192048,-5.1826197,-2.9148374 C01 [X(C11H12Cl1N1O2)] 1.1776944 1.1834155 -1.3529633 @ -0.000000295 0.000006629 -0.000017401 -0.000003605 -0.000016390 -0.000026589 -0.000010026 -0.000029804 0.000046816 0.000015390 0.000002432 0.000042460 0.000008951 -0.000024679 -0.000017566 -0.000026927 -0.000013499 0.000021917 0.000008602 0.000018324 0.000045587 0.000037537 -0.000001237 -0.000005140 -0.000003523 0.000045638 -0.000080657 -0.000011677 -0.000012140 0.000006952 0.000015694 0.000009943 -0.000011487 -0.000007498 -0.000007219 0.000006792 0.000005828 0.000006694 -0.000008617 -0.000015846 0.000002590 -0.000003948 0.000003591 -0.000005516 0.000009291 0.000000561 -0.000001050 0.000004609 -0.000004266 0.000001383 0.000004143 -0.000003307 -0.000004971 -0.000002939 0.000000974 0.000004033 -0.000003802 -0.000007395 -0.000000675 -0.000010946 -0.000001573 -0.000001109 -0.000002380 -0.000004210 0.000004054 0.000004579 0.000004282 0.000001946 0.000002865 -0.000001301 -0.000001257 -0.000003928 0.000002863 0.000001918 0.000001921 -0.000001641 0.000003847 -0.000003650 -0.000001183 0.000010117 0.000001119 213.57619999999991 AuxInfo=1/0/N:14,15,11,13,8,12,5,7,6,10,9,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:27ClOO1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s2s5;s6;s3s4;s1s6;s6;s8s9;s10;s11;s13s14;s5;s5;s4;s7;s7;s8;s12;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000039401 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57619999999991 0 1 AuxInfo=1/0/N:14,15,11,13,8,12,5,7,6,10,9,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:27ClOO1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s2s5;s6;s3s4;s1s6;s6;s8s9;s10;s11;s13s14;s5;s5;s4;s7;s7;s8;s12;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22319.inp" -scrdir="/scratch/" chk=000039401-Freq.chk nprocshared=4 mem=3GB #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 000039401 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000038 0.034130 0.015144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.228479e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.1507197352 182 420 182 59 59 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 27 27 27 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 0 213.57619999999991 AuxInfo=1/0/N:14,15,11,13,8,12,5,7,6,10,9,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:27ClOO1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s2s5;s6;s3s4;s1s6;s6;s8s9;s10;s11;s13s14;s5;s5;s4;s7;s7;s8;s12;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.663202 0.000000 4.982307 4.339183 0.000000 6.599361 3.009942 2.326357 0.000000 7.657805 2.496396 2.828156 1.474269 0.000000 2.831666 7.307084 4.357903 4.969527 6.333035 0.000000 8.074294 1.470471 3.344235 2.508556 1.542645 7.002502 0.000000 3.137296 6.083449 2.891311 3.691636 4.971107 1.469336 5.631405 0.000000 5.234631 3.948106 1.272961 1.394736 2.500914 3.881756 3.277920 2.478537 0.000000 1.828776 8.445471 5.195641 6.207237 7.492721 1.425160 8.068627 2.525777 4.994185 0.000000 4.130401 7.661562 5.311583 5.346136 6.800171 1.428994 7.558733 2.540245 4.548124 2.421126 0.000000 4.481575 4.959582 2.441829 2.432502 3.820057 2.537162 4.592255 1.366111 1.491868 3.810882 3.060693 0.000000 2.763253 9.666073 6.587081 7.449671 8.789370 2.488066 9.382922 3.830703 6.306965 1.407613 2.818691 5.020009 0.000000 4.630051 8.978207 6.674910 6.736711 8.196602 2.480045 8.939688 3.833073 5.951058 2.802413 1.405768 4.464894 2.445347 0.000000 4.090308 9.904793 7.226846 7.677557 9.100209 2.872248 9.772366 4.341514 6.711620 2.432855 2.443738 5.283617 1.411639 1.416030 0.000000 8.581143 2.730949 3.855538 2.099088 1.104198 7.030939 2.175282 5.750913 3.360328 8.271645 7.322747 4.502125 9.514394 8.689410 9.700157 0.000000 7.503371 3.435735 2.577898 2.107198 1.106177 6.473274 2.169745 5.056986 2.662174 7.527144 7.088898 4.081459 8.866474 8.489554 9.293964 1.801884 0.000000 7.005116 3.262866 3.232554 1.020752 2.161331 5.005539 3.163742 3.929107 2.094923 6.349935 5.102174 2.566576 7.480643 6.439181 7.518643 2.333609 2.934256 0.000000 8.985800 2.055155 4.150674 3.448422 2.175428 8.038954 1.102547 6.639136 4.243313 9.078376 8.620628 5.620830 10.413622 10.009189 10.834784 2.495972 2.501517 4.078566 0.000000 7.345407 2.141165 2.814864 2.780725 2.180192 6.599415 1.107248 5.207482 3.062782 7.528024 7.326260 4.378328 8.870718 8.694280 9.392273 3.090232 2.494199 3.600093 1.799147 0.000000 2.628744 6.243476 2.499394 3.987263 5.049123 2.200522 5.595497 1.098109 2.612589 2.729313 3.500167 2.092599 4.134457 4.678272 4.934880 5.953674 4.949669 4.466276 6.528847 5.006590 0.000000 5.251873 5.022065 3.388082 2.605653 4.078986 2.841870 4.914911 2.159920 2.227238 4.248729 2.818442 1.098806 5.261832 4.173766 5.230569 4.535235 4.537863 2.289151 5.956021 4.902739 3.094641 0.000000 5.007155 7.048545 5.169436 4.744834 6.213903 2.178475 7.042449 2.757625 4.201508 3.418063 1.095062 2.751299 3.913660 2.162799 3.431353 6.610056 6.606648 4.333057 8.095941 6.959581 3.838590 2.146878 0.000000 2.856153 10.535082 7.305315 8.370556 9.662471 3.468693 10.202025 4.695655 7.163327 2.170268 3.912146 5.959981 1.093563 3.443095 2.184369 10.436789 9.678528 8.469260 11.211691 9.614496 4.808805 6.289316 5.007140 0.000000 5.724877 9.403901 7.458240 7.229027 8.699517 3.465948 9.481420 4.709396 6.611939 3.897298 2.170549 5.125876 3.438462 1.094902 2.181128 9.079927 9.070358 6.790218 10.550088 9.337280 5.636021 4.625730 2.486565 4.351812 0.000000 4.935687 10.932702 8.320822 8.738844 10.171527 3.967076 10.843150 5.436315 7.799122 3.424844 3.439126 6.360818 2.172864 2.186977 1.094840 10.746872 10.377311 8.538492 11.910933 10.468563 6.010104 6.251177 4.338477 2.514219 2.522093 0.000000 8.012886 0.990791 4.081351 2.740972 2.746613 6.548907 2.012375 5.415083 3.530720 7.691117 6.852969 4.319032 8.863054 8.134677 9.060009 3.119272 3.733211 2.882023 2.875790 2.359090 5.666513 4.320998 6.257270 9.742599 8.551394 10.069730 0.000000 C11H12ClNO2 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 0 213.57619999999991 AuxInfo=1/0/N:14,15,11,13,8,12,5,7,6,10,9,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:27ClOO1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s2s5;s6;s3s4;s1s6;s6;s8s9;s10;s11;s13s14;s5;s5;s4;s7;s7;s8;s12;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0752172 0.1943582 0.1728307 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= 7021 NPrTT= 35330 LenC2= 6030 LenP2D= 19594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.65D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1090.42572972503 -1089.65814948135 0.767580243678 -1090.31281367233 -0.654664190984 -1090.65272536887 -0.339911696532 -1090.69301480695 -0.040289438083 -1090.71886889131 -0.025854084364 -1090.72171028411 -0.002841392797 -1090.72271652104 -0.001006236927 -1090.72292357952 -0.000207058480 -1090.72298116737 -0.000057587858 -1090.72298970406 -0.000008536681 -1090.72314058986 -0.000150885809 -1090.72314005593 0.000000533938 -1090.72314080033 -0.000000744399 -1090.72314086260 -0.000000062274 -1090.72314091265 -0.000000050053 -1090.72314091819 -0.000000005541 -1090.72314091830 -0.000000000103 -1090.72314091829 0.000000000012 -1090.72314091831 -0.000000000021 -1090.72314092 20 1.086331252162e+03 -4.530404078795e+03 1.370198965979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741829. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.19D-09 XBig12= 6.83D+02 1.94D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 1.34D+02 1.85D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 5.48D-01 1.32D-01. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 4.10D-04 2.04D-03. 61 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 5.88D-08 2.88D-05. 9 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 5.93D-12 2.90D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 1.53D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.890 -7.563 151.995 15.308 0.743 71.282 443.781 1.926 324.719 36.479 2.036 105.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1099.100S Mon May 8 03:36:43 2017 -100.71122 -18.75840 -18.73324 -14.03676 -10.00630 -9.98091 -9.94728 -9.94250 -9.93934 -9.93275 -9.93243 -9.93226 -9.92899 -9.92885 -9.92559 -9.19024 -7.01596 -7.00233 -7.00189 -0.94713 -0.92486 -0.84719 -0.82427 -0.77186 -0.74489 -0.70014 -0.68451 -0.67237 -0.60830 -0.57949 -0.55916 -0.53968 -0.52564 -0.48056 -0.47452 -0.45092 -0.44286 -0.43208 -0.42244 -0.40879 -0.39648 -0.39059 -0.37298 -0.36988 -0.35666 -0.35264 -0.34787 -0.33975 -0.33471 -0.32199 -0.30044 -0.28662 -0.27559 -0.27465 -0.23832 -0.23473 -0.22030 -0.21368 -0.20630 -0.10582 -0.05962 -0.02963 -0.02430 0.02772 0.03110 0.05498 0.08552 0.09223 0.09649 0.10980 0.11357 0.11554 0.12255 0.13264 0.13791 0.15903 0.16391 0.16886 0.17927 0.18535 0.19554 0.20358 0.21893 0.22701 0.24019 0.24840 0.25547 0.26313 0.26713 0.27578 0.29338 0.30025 0.31052 0.31452 0.31956 0.32829 0.33858 0.33896 0.34829 0.35103 0.35748 0.36063 0.37547 0.38095 0.38724 0.39489 0.39943 0.40627 0.40694 0.41783 0.43172 0.46476 0.47442 0.48195 0.49539 0.50795 0.51822 0.53523 0.55069 0.57655 0.58830 0.60094 0.61764 0.65160 0.66111 0.67079 0.68441 0.69504 0.70986 0.73418 0.74900 0.75756 0.78414 0.81267 0.82486 0.84429 0.86016 0.87531 0.88974 0.89920 0.91277 0.93082 0.95564 0.97597 0.99463 1.00347 1.03940 1.07095 1.08841 1.09623 1.11065 1.13227 1.13897 1.16225 1.23132 1.23609 1.25752 1.33152 1.39308 1.43124 1.47124 1.61558 1.71344 5.87179 5.90527 5.92548 8.83318 22.24746 22.43978 22.47552 22.50024 22.54862 22.57814 22.59773 22.64030 22.67285 22.73087 22.76100 31.48648 41.47219 41.56464 217.73872 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 Cl O O N C C C C C C C C C C C H H H H H H H H H H H H -0.042203 -0.449214 -0.274329 -0.412235 -0.359424 0.560510 -0.315148 -0.222173 0.240907 -0.307134 -0.363487 -0.369819 -0.228937 -0.246872 -0.221578 0.223135 0.239026 0.301033 0.222300 0.236130 0.286943 0.203492 0.227189 0.259934 0.234655 0.239538 0.337762 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 Cl O O N C C C C C C C C C C C -0.042203 -0.111452 -0.274329 -0.111202 0.102736 0.560510 0.143282 0.064770 0.240907 -0.307134 -0.136298 -0.166326 0.030997 -0.012217 0.017960 0.00000 9.49607417e-01 -1.90438970e+00 -2.99538593e-01 2.52889617e+02 -7.56342370e+00 1.51995294e+02 1.53083557e+01 7.43207361e-01 7.12817228e+01 -6.6858 -3.8255 -0.0023 -0.0006 0.0005 3.3274 9.5962 36.9652 48.8852 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 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 8.7133 36.9402 48.7256 65.9437 88.1496 110.0926 155.5788 163.9224 191.4617 215.2745 255.1020 287.8066 300.1968 321.4104 377.1262 389.3714 444.2887 489.3356 511.0626 531.1324 541.0106 581.5172 658.9276 677.4310 718.0772 735.2595 764.6294 816.9223 855.6263 863.7557 867.9458 877.9909 949.7416 953.9527 986.4869 1000.1105 1015.0028 1017.5332 1040.0998 1073.8982 1084.7702 1120.5499 1172.3487 1173.8602 1194.8817 1215.2027 1265.8936 1283.9629 1294.3890 1324.6146 1329.6582 1349.6623 1369.7823 1375.6620 1424.9755 1427.3163 1459.0915 1467.9722 1476.3215 1565.6774 1584.4904 1601.1875 1652.0828 3000.2046 3008.1384 3078.4875 3091.7513 3099.6020 3125.9763 3136.1120 3148.8376 3163.3927 3177.7753 3557.6338 3559.8178 6.4911 5.9532 5.4259 4.4295 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6.4584 6.5436 8.0374 7.9614 0.3388 1.1463 7.9782 2.0093 3.2070 3.8004 0.8235 0.7976 2.8815 0.2907 40.9119 44.0581 103.0500 45.8156 17.0267 16.7321 12.3870 2.8630 9.3088 1.3633 37.9829 22.2483 16.1774 1.1130 11.8932 5.3619 89.8124 3.9086 19.6021 4.8577 8.6535 19.5701 1.3658 15.6672 0.8602 85.0490 46.3434 51.2995 1.2633 3.7710 20.6307 2.5845 2.7706 24.3566 122.3309 7.3787 7.0610 15.2021 75.5015 5.0450 29.3205 6.8890 23.4715 8.9793 44.7275 33.7855 29.1113 7.3926 290.8527 3.4835 154.3209 0.9641 71.5472 29.3440 35.4422 14.2403 48.6592 16.5963 2.7677 1.2837 6.8756 16.0537 14.4493 22.4663 7.1099 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.08 -0.01 0.17 0.10 0.28 0.17 -0.01 -0.09 -0.25 0.00 -0.10 0.06 -0.01 -0.13 0.03 0.00 -0.01 -0.07 0.06 0.11 -0.02 0.00 -0.04 -0.10 0.00 -0.08 -0.08 -0.03 0.00 0.04 0.04 0.00 -0.15 0.00 -0.06 -0.03 -0.02 0.03 0.07 0.05 0.02 -0.12 0.01 0.04 -0.01 -0.04 -0.20 0.21 -0.05 -0.25 -0.12 0.00 -0.09 0.19 0.06 0.09 -0.04 0.10 0.17 -0.20 -0.01 -0.04 -0.19 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