Gaussian 09 GINC-KIMIK2079 CBGUSER 000256402 EM64L-G09RevD.01 24-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 263.61499999999984 0 1 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,6,9,11,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;;s2s4s6;s1s6;s6;s3s5s7;s7;s7;s9;s10;s14s15;s12;s13;s17s18;s10;s12;s13;s4;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31317.inp" -scrdir="/scratch/" chk=000256402.chk nprocshared=4 mem=3GB #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 000256402 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 1 2 3 4 4 4 5 5 6 6 6 7 7 7 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 9 8 11 5 8 23 11 24 8 9 10 11 12 13 14 15 20 17 21 18 22 16 25 16 26 27 19 28 19 29 30 1.7165 1.2124 1.2136 1.4072 1.4347 1.0334 1.4312 1.0309 1.4922 1.4018 1.4016 1.4927 1.401 1.4016 1.3966 1.3974 1.0921 1.3978 1.0911 1.3973 1.0918 1.3981 1.0905 1.4002 1.0898 1.0911 1.3989 1.0893 1.3994 1.0895 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 5 5 8 4 4 11 8 8 9 11 11 12 2 2 4 1 1 6 6 6 15 3 3 5 7 7 17 7 7 18 9 9 16 10 10 16 14 14 15 12 12 19 13 13 19 17 17 18 4 4 4 5 5 5 6 6 6 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 8 23 23 11 24 24 9 10 10 12 13 13 4 6 6 6 14 14 15 20 20 5 7 7 17 21 21 18 22 22 16 25 25 16 26 26 15 27 27 19 28 28 19 29 29 18 30 30 117.545 111.8492 118.3977 118.824 112.1492 119.4343 119.1153 121.7023 119.1547 119.2615 120.0528 120.6589 120.665 125.512 113.5697 118.9101 119.6566 121.4324 119.8769 119.8616 120.2602 120.1363 126.1131 113.468 119.4987 120.027 120.4733 119.4668 120.4368 120.0904 118.816 120.3719 120.8117 120.2848 119.8127 119.9024 120.4334 119.6445 119.922 120.0657 119.8657 120.068 120.0945 119.8491 120.0562 120.2122 119.9054 119.882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 8 8 23 23 5 5 23 23 4 4 24 24 9 9 10 10 8 8 10 10 8 8 9 9 12 12 13 13 11 11 13 13 11 11 12 12 1 1 6 6 6 6 20 20 7 7 21 21 7 7 22 22 9 9 25 25 10 10 26 26 12 12 28 28 13 13 29 29 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 5 5 8 8 8 8 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 11 24 11 24 2 6 2 6 3 7 3 7 2 4 2 4 1 14 1 14 15 20 15 20 3 5 3 5 17 21 17 21 18 22 18 22 16 25 16 25 16 26 16 26 19 28 19 28 19 29 19 29 15 27 15 27 14 27 14 27 18 30 18 30 17 30 17 30 -88.5444 57.5149 53.3647 -160.576 -13.3975 172.0736 -152.7863 32.6849 -18.519 167.2205 -162.0934 23.6461 54.6962 -131.0863 -123.3742 50.8433 1.685 -178.6578 179.8052 -0.5376 178.408 -1.1661 0.3383 -179.2359 -57.8879 115.9663 120.2397 -65.9061 178.7901 -0.8414 0.6741 -178.9574 -178.5002 0.6067 -0.3991 178.7078 -179.9461 -0.1742 0.3992 -179.8289 -0.0138 -179.8775 179.5586 -0.3051 -0.4413 179.8572 179.1885 -0.513 -0.1089 179.7385 -179.219 0.6284 -0.064 179.8287 -179.8348 0.0578 -0.1257 179.9819 179.7378 -0.1545 -0.0607 -179.8378 179.6402 -0.1369 0.3383 -179.8845 -179.5087 0.2684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8324 LenP2D= 26662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.26D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 67 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00021232 0.00000004 0.00000002 0.00000000 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 R30 R31 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 A46 A47 A48 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 D65 D66 D67 D68 3.43499 2.40698 2.41828 2.63910 2.61571 1.93995 2.61446 1.93634 2.83718 2.67794 2.68824 2.82634 2.68110 2.68514 2.66227 2.66480 2.07081 2.66383 2.06881 2.66586 2.07208 2.67008 2.06688 2.67042 2.06829 2.06905 2.67340 2.06972 2.67367 2.06962 2.07021 2.06199 1.98114 2.23658 2.05785 1.97212 2.25233 2.14626 2.08001 2.05592 2.03947 2.16123 2.08248 2.09312 2.19565 1.99386 2.11090 2.04915 2.12259 2.11646 2.07467 2.09159 2.07472 2.15916 2.04930 2.10136 2.05952 2.12231 2.09745 2.12129 2.06442 2.08677 2.08804 2.10835 2.08939 2.09300 2.10075 2.09524 2.08544 2.10250 2.09597 2.09177 2.09544 2.09807 2.08977 2.09535 2.09104 2.09780 2.09435 -3.11404 -0.01366 -0.05457 3.04581 0.01046 -3.09743 -3.03534 0.13996 -0.00210 3.13873 -3.09484 0.04599 0.82427 -2.35334 -2.26820 0.83738 0.08660 -3.09157 -3.10348 0.00154 3.09328 -0.01526 -0.00172 -3.11027 0.04398 -3.09681 -3.09469 0.04771 -3.14132 -0.00037 -0.00252 3.13844 3.14130 0.00683 0.00270 -3.13177 3.10791 -0.02693 0.00165 -3.13319 -0.00128 -3.13302 3.10695 -0.02480 0.00048 -3.14074 -3.14046 0.00152 -0.00085 -3.14089 3.13385 -0.00619 -0.00470 3.13675 3.13005 -0.01167 0.00453 -3.13693 3.13623 -0.00523 0.00140 -3.14132 -3.14058 -0.00011 -0.00121 3.14151 3.13882 -0.00164 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 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 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00000 -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 0.00001 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 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 -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 0.00002 0.00002 0.00001 0.00002 -0.00006 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00004 0.00007 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00004 0.00005 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00012 0.00011 0.00016 0.00040 0.00000 -0.00001 -0.00034 -0.00035 -0.00004 -0.00005 -0.00032 -0.00033 0.00041 0.00042 0.00046 0.00048 0.00003 0.00007 -0.00002 0.00002 -0.00008 -0.00010 -0.00003 -0.00005 -0.00016 -0.00015 -0.00015 -0.00014 -0.00005 -0.00003 -0.00005 -0.00003 0.00003 -0.00006 0.00004 -0.00005 0.00004 0.00003 0.00000 0.00000 0.00002 0.00000 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00011 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00004 0.00002 0.00006 0.00004 -0.00006 -0.00003 -0.00001 0.00002 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00006 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00004 0.00007 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00004 0.00005 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00012 0.00011 0.00016 0.00040 0.00000 -0.00001 -0.00034 -0.00035 -0.00004 -0.00005 -0.00032 -0.00033 0.00041 0.00042 0.00046 0.00048 0.00003 0.00007 -0.00002 0.00002 -0.00008 -0.00010 -0.00003 -0.00005 -0.00016 -0.00015 -0.00015 -0.00014 -0.00005 -0.00003 -0.00005 -0.00003 0.00003 -0.00006 0.00004 -0.00005 0.00004 0.00003 0.00000 0.00000 0.00002 0.00000 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00011 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00004 0.00002 0.00006 0.00004 -0.00006 -0.00003 -0.00001 0.00002 3.43500 2.40700 2.41828 2.63912 2.61565 1.93995 2.61445 1.93635 2.83717 2.67794 2.68823 2.82636 2.68112 2.68515 2.66227 2.66481 2.07081 2.66383 2.06881 2.66588 2.07207 2.67008 2.06688 2.67043 2.06829 2.06905 2.67340 2.06973 2.67367 2.06963 2.07022 2.06199 1.98118 2.23657 2.05782 1.97208 2.25240 2.14627 2.08000 2.05591 2.03949 2.16120 2.08249 2.09312 2.19561 1.99390 2.11088 2.04916 2.12260 2.11645 2.07468 2.09158 2.07469 2.15915 2.04934 2.10136 2.05951 2.12231 2.09744 2.12128 2.06445 2.08676 2.08805 2.10835 2.08939 2.09300 2.10075 2.09524 2.08544 2.10251 2.09597 2.09178 2.09544 2.09806 2.08978 2.09534 2.09105 2.09779 2.09434 -3.11417 -0.01355 -0.05441 3.04621 0.01045 -3.09744 -3.03568 0.13961 -0.00214 3.13868 -3.09516 0.04566 0.82468 -2.35292 -2.26773 0.83785 0.08663 -3.09150 -3.10350 0.00155 3.09321 -0.01536 -0.00175 -3.11032 0.04382 -3.09696 -3.09484 0.04756 -3.14137 -0.00039 -0.00257 3.13841 3.14133 0.00677 0.00274 -3.13182 3.10795 -0.02690 0.00165 -3.13319 -0.00126 -3.13303 3.10699 -0.02478 0.00049 -3.14074 -3.14047 0.00148 -0.00083 -3.14092 3.13395 -0.00613 -0.00471 3.13675 3.13005 -0.01167 0.00452 -3.13694 3.13625 -0.00521 0.00144 -3.14131 -3.14051 -0.00007 -0.00127 3.14148 3.13881 -0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.001097 0.000212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.563263e-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 R30 R31 1 2 3 4 4 4 5 5 6 6 6 7 7 7 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 9 8 11 5 8 23 11 24 8 9 10 11 12 13 14 15 20 17 21 18 22 16 25 16 26 27 19 28 19 29 30 1.8177 1.2737 1.2797 1.3966 1.3842 1.0266 1.3835 1.0247 1.5014 1.4171 1.4226 1.4956 1.4188 1.4209 1.4088 1.4102 1.0958 1.4096 1.0948 1.4107 1.0965 1.4129 1.0937 1.4131 1.0945 1.0949 1.4147 1.0953 1.4148 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 5 5 8 4 4 11 8 8 9 11 11 12 2 2 4 1 1 6 6 6 15 3 3 5 7 7 17 7 7 18 9 9 16 10 10 16 14 14 15 12 12 19 13 13 19 17 17 18 4 4 4 5 5 5 6 6 6 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 8 23 23 11 24 24 9 10 10 12 13 13 4 6 6 6 14 14 15 20 20 5 7 7 17 21 21 18 22 22 16 25 25 16 26 26 15 27 27 19 28 28 19 29 29 18 30 30 118.1434 113.5111 128.1466 117.9059 112.9941 129.049 122.9717 119.1757 117.7953 116.853 123.8293 119.3176 119.9272 125.8015 114.2396 120.9455 117.4077 121.6153 121.2641 118.8697 119.8392 118.8728 123.7108 117.4164 120.3992 118.0017 121.5992 120.175 121.5411 118.2827 119.563 119.6361 120.7998 119.7131 119.9202 120.3643 120.0486 119.487 120.4643 120.0901 119.8499 120.0601 120.2103 119.735 120.0546 119.8077 120.195 119.9972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 8 8 23 23 5 5 23 23 4 4 24 24 9 9 10 10 8 8 10 10 8 8 9 9 12 12 13 13 11 11 13 13 11 11 12 12 1 1 6 6 6 6 20 20 7 7 21 21 7 7 22 22 9 9 25 25 10 10 26 26 12 12 28 28 13 13 29 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 5 5 8 8 8 8 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 11 24 11 24 2 6 2 6 3 7 3 7 2 4 2 4 1 14 1 14 15 20 15 20 3 5 3 5 17 21 17 21 18 22 18 22 16 25 16 25 16 26 16 26 19 28 19 28 19 29 19 29 15 27 15 27 14 27 14 27 18 30 18 30 17 30 17 -178.4215 -0.7825 -3.1267 174.5123 0.5991 -177.4696 -173.9124 8.0189 -0.1202 179.836 -177.3214 2.6349 47.2272 -134.8366 -129.9582 47.9781 4.9616 -177.1337 -177.8165 0.0882 177.232 -0.8743 -0.0988 -178.2051 2.5198 -177.4342 -177.3127 2.7333 -179.9846 -0.021 -0.1441 179.8195 179.9834 0.3914 0.1547 -179.4372 178.0701 -1.5429 0.0944 -179.5187 -0.0733 -179.509 178.015 -1.4208 0.0272 -179.9509 -179.935 0.0868 -0.0488 -179.9596 179.5563 -0.3545 -0.2695 179.7227 179.3389 -0.6688 0.2593 -179.7329 179.6925 -0.2997 0.0801 -179.9846 -179.9418 -0.0066 -0.0693 179.9954 179.8412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 263.61499999999984 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,6,9,11,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;;s2s4s6;s1s6;s6;s3s5s7;s7;s7;s9;s10;s14s15;s12;s13;s17s18;s10;s12;s13;s4;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.009227 0.000000 4.689798 3.921277 0.000000 4.104289 2.302782 2.749569 0.000000 4.885431 2.724618 2.294577 1.407196 0.000000 2.690320 2.407955 4.455289 2.448893 3.741841 0.000000 6.071060 4.322237 2.415837 3.741570 2.445012 5.831561 0.000000 2.964604 1.212427 3.512214 1.434734 2.430221 1.492152 4.464306 0.000000 1.716509 3.059811 4.973403 3.591223 4.759025 1.401773 6.529255 2.495388 0.000000 3.990978 3.506105 5.324577 3.004031 4.386842 1.401553 6.704665 2.527624 2.417347 0.000000 4.988555 3.455819 1.213566 2.443459 1.431200 4.516404 1.492712 3.275798 5.239541 5.361011 0.000000 7.303519 5.677089 3.090158 4.777608 3.488678 6.998212 1.400975 5.697967 7.721064 7.767027 2.497060 0.000000 6.116228 4.182783 3.478281 4.329031 3.088350 6.145868 1.401614 4.694231 6.764166 7.127819 2.507639 2.435130 0.000000 2.696192 4.401638 6.158719 4.775698 6.037303 2.440805 7.870450 3.792529 1.396647 2.813116 6.532122 9.016806 8.154061 0.000000 4.497080 4.714580 6.442387 4.340483 5.740768 2.422500 8.013335 3.802649 2.780612 1.397446 6.625553 9.053483 8.455359 2.428689 0.000000 3.988232 5.073979 6.801031 5.068472 6.442600 2.801725 8.523687 4.293170 2.405792 2.426280 7.128414 9.611713 8.904140 1.398144 1.400175 0.000000 8.394146 6.676278 4.422026 6.031824 4.678275 8.230656 2.417685 6.863764 8.932976 9.032305 3.780229 1.397823 2.804044 10.262357 10.346884 10.901771 0.000000 7.386328 5.467574 4.698776 5.685047 4.389907 7.521962 2.417410 6.059715 8.122328 8.491518 3.786542 2.803411 1.397319 9.515088 9.830053 10.285284 2.426031 0.000000 8.429883 6.587810 5.079472 6.411847 5.041937 8.457522 2.788538 7.016060 9.108389 9.351465 4.280995 2.422839 2.423223 10.484077 10.694149 11.203873 1.398905 1.399447 0.000000 4.853777 3.714900 5.380850 2.821199 4.105600 2.163652 6.531760 2.748532 3.409109 1.092137 5.257454 7.517306 7.000501 3.905230 2.164211 3.417029 8.757607 8.321107 9.112464 0.000000 7.547070 6.109093 2.975637 4.831218 3.693023 7.083267 2.164050 5.915564 7.826515 7.740746 2.700433 1.091110 3.421740 9.044225 8.967200 9.553940 2.165959 3.894438 3.414679 7.467664 0.000000 5.360364 3.350349 3.663499 4.020050 3.003267 5.511161 2.169519 4.067942 6.060747 6.567027 2.724920 3.424993 1.091750 7.456506 7.870426 8.254669 3.895714 2.161969 3.413077 6.523689 4.323481 0.000000 4.318329 3.174094 2.586068 1.033380 2.032351 2.639864 4.119749 2.129924 3.673075 3.003538 2.686296 4.960013 4.947532 4.696558 4.182845 4.896159 6.304997 6.295429 6.873493 2.874059 4.790914 4.776077 0.000000 5.260358 2.623265 3.191966 2.033922 1.030906 4.113500 2.615535 2.696970 5.172400 4.732479 2.135704 3.730440 2.835949 6.479119 6.125551 6.874485 4.703531 4.035717 4.826730 4.367017 4.152390 2.620687 2.883305 0.000000 2.851045 5.130396 6.770554 5.689380 6.878826 3.426847 8.526283 4.658298 2.163279 3.903548 7.228863 9.674485 8.758989 1.090452 3.420973 2.169276 10.892990 10.090239 11.079291 4.995657 9.718674 8.036833 5.598249 7.332244 0.000000 5.586839 5.612391 7.235292 5.041943 6.423283 3.409558 8.772110 4.682150 3.870368 2.157478 7.390120 9.747818 9.265439 3.413888 1.089768 2.160890 11.047313 10.626367 11.443914 2.489605 9.603177 8.722309 4.829512 6.782361 4.319438 0.000000 4.853167 6.145484 7.796718 6.131706 7.513929 3.892811 9.589259 5.384219 3.396294 3.413336 8.179723 10.655379 9.985313 2.157399 2.162196 1.091093 11.958240 11.367003 12.280471 4.316021 10.560665 9.333106 5.901846 7.956908 2.496395 2.487712 0.000000 9.356917 7.703847 5.167673 6.892447 5.562994 9.146451 3.405972 7.817755 9.863433 9.890429 4.653332 2.158037 3.893387 11.165491 11.187540 11.768558 1.089349 3.412953 2.161167 9.578061 2.493645 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74382 1.22403 0.97461 1.00928 1.09219 0.92150 1.79844 1.79334 1.79712 0.22702 0.22776 0.22737 0.87585 0.80743 0.85661 0.82637 0.74622 0.81188 1.13245 0.85921 0.97364 0.84146 1.27208 1.11522 1.02081 0.38402 0.23586 0.35132 1.13245 0.85923 0.97324 0.83786 1.24820 1.03596 1.12567 0.38597 0.34214 0.25609 1.15933 0.83099 0.83907 0.73911 0.86010 1.00979 1.17797 0.10747 0.18161 0.42814 1.15932 0.83100 0.83972 0.73316 0.86747 1.17633 1.00731 0.12089 0.43762 0.16855 1.17427 0.81387 0.75345 0.39195 0.89782 0.87157 0.87087 -0.05368 -0.00714 -0.10786 1.17429 0.81391 0.75606 0.41057 0.90373 0.91533 0.81342 -0.10984 -0.17573 0.18168 1.17449 0.81389 0.79311 0.25062 0.91368 0.84456 0.75267 0.10394 0.04019 0.18104 1.17435 0.81379 0.74631 0.69737 0.92075 0.82173 0.86077 0.10232 0.10903 0.11385 1.17437 0.81402 0.75513 0.53634 0.92258 0.83496 0.86676 0.07785 0.17341 0.20721 1.17450 0.81388 0.79614 0.26226 0.91023 0.76392 0.83364 0.11586 0.17402 0.04859 1.17437 0.81401 0.75504 0.54497 0.91948 0.92944 0.77385 0.04283 0.21864 0.21946 1.17436 0.81402 0.75288 0.55114 0.94543 0.90921 0.77301 0.15685 0.09416 0.23294 1.17436 0.81406 0.75433 0.50263 0.89700 0.85598 0.87693 0.01210 0.15784 0.18420 1.17437 0.81415 0.75527 0.50601 0.91386 0.85189 0.85942 0.02583 0.19473 0.13358 1.17441 0.81414 0.75898 0.51443 0.93750 0.83125 0.84557 0.15573 0.10496 0.07331 1.17439 0.81413 0.75729 0.50467 0.93601 0.91130 0.77342 0.08606 0.04322 0.21767 1.17439 0.81413 0.75723 0.50337 0.91957 0.92728 0.77363 -0.04347 0.16188 0.22821 1.17440 0.81415 0.75809 0.51546 0.94425 0.90315 0.76848 0.12657 0.01404 0.20932 0.51463 0.21783 0.51559 0.22788 0.51474 0.21311 0.48420 0.18215 0.48685 0.17633 0.51300 0.22663 0.51722 0.24292 0.51661 0.24331 0.51817 0.24492 0.51798 0.24413 0.51810 0.24520 0.4372 -1.9493 -2.1419 2.9290 -80.1460 -113.9653 -120.6926 -8.7022 3.9303 3.2435 24.7887 -9.0307 -15.7580 -8.7022 3.9303 3.2435 -27.0437 -27.0456 -38.6040 -29.5892 -24.6984 0.9742 7.5564 -5.0440 -10.8365 25.8189 -7216.1707 -872.7789 -639.5716 -73.9717 27.8590 27.3972 -96.4056 -35.1185 -73.5121 -1511.2962 -1620.6365 -258.2919 -24.4081 -28.6209 9.8258 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 0 0 263.61499999999984 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,6,9,11,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;;s2s4s6;s1s6;s6;s3s5s7;s7;s7;s9;s10;s14s15;s12;s13;s17s18;s10;s12;s13;s4;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.197165 0.000000 6.722659 4.780634 0.000000 4.303157 2.301625 2.657477 0.000000 5.195819 2.681423 2.293803 1.396551 0.000000 2.821604 2.472617 4.883610 2.424140 3.718987 0.000000 7.488166 4.970845 2.449294 3.740696 2.461014 6.147976 0.000000 3.185326 1.273721 4.040731 1.384175 2.385347 1.501373 4.845892 0.000000 1.817717 3.149449 6.073440 3.632212 4.852494 1.417106 7.279259 2.564781 0.000000 4.126277 3.591851 4.943719 2.944792 4.277604 1.422556 6.544360 2.521931 2.431451 0.000000 6.391513 4.063345 1.279696 2.381812 1.383511 4.803795 1.495634 3.638878 5.976825 5.127235 0.000000 8.710007 6.335494 2.854295 4.864660 3.729476 7.286617 1.418776 6.088841 8.436825 7.545001 2.483314 0.000000 7.598589 4.889610 3.744088 4.321069 2.924683 6.570751 1.420914 5.127522 7.617945 7.141809 2.573357 2.450745 0.000000 2.765220 4.502650 7.090654 4.810923 6.116657 2.466995 8.525913 3.857631 1.408813 2.819595 7.157576 9.620046 8.948819 0.000000 4.631981 4.824420 6.144022 4.311816 5.668462 2.468680 7.903894 3.828665 2.815633 1.410152 6.460434 8.843400 8.544955 2.448049 0.000000 4.091191 5.191057 7.120059 5.082669 6.457386 2.848884 8.799248 4.348858 2.438316 2.441490 7.364022 9.800556 9.357894 1.412944 1.413127 0.000000 9.849318 7.387999 4.263766 6.150022 4.912760 8.571636 2.454396 7.297442 9.699291 8.881405 3.792956 1.409640 2.827930 10.926043 10.202565 11.152666 0.000000 8.883078 6.194502 4.903385 5.730328 4.334118 7.973090 2.454426 6.518060 8.997309 8.542383 3.852093 2.824758 1.410714 10.341133 9.945837 10.766758 2.448082 0.000000 9.929832 7.331502 5.115237 6.516117 5.158610 8.875928 2.836847 7.484370 9.951895 9.326327 4.330613 2.447063 2.449596 11.254625 10.702375 11.593794 1.414702 1.414846 0.000000 4.995205 3.776119 4.340249 2.716471 3.898159 2.174813 5.966611 2.706491 3.423766 1.095825 4.580265 6.893686 6.634768 3.915108 2.174195 3.434405 8.220509 8.005300 8.713847 0.000000 8.857177 6.687630 2.473787 4.908298 4.009309 7.270643 2.160999 6.235410 8.435211 7.384332 2.634145 1.094768 3.431246 9.521249 8.597995 9.593252 2.191534 3.919189 3.449684 6.706311 0.000000 6.868165 4.063677 4.117486 3.976261 2.644315 6.007417 2.202576 4.517449 6.983202 6.700944 2.843880 3.456501 1.096496 8.344842 8.109044 8.839120 3.924033 2.158303 3.430685 6.289386 4.350083 0.000000 4.785211 3.268787 2.214790 1.026579 2.036683 2.697875 3.958666 2.173752 3.898961 2.850344 2.470357 4.848094 4.819153 4.887259 4.093587 4.964865 6.218753 6.196444 6.795094 2.526020 4.661046 4.674552 0.000000 5.039056 2.236004 3.267564 2.029358 1.024667 3.951016 2.769669 2.465396 4.954498 4.711506 2.179502 4.167822 2.704058 6.299139 6.108837 6.786745 5.158596 4.069547 5.122618 4.436816 4.661303 2.063615 2.900275 0.000000 2.864379 5.227231 8.028048 5.739909 6.998736 3.450249 9.400767 4.731991 2.169086 3.913241 8.064836 10.509101 9.769581 1.093745 3.444215 2.185246 11.795484 11.142950 12.086840 5.008767 10.428758 9.128538 5.847457 7.113749 0.000000 5.726423 5.717836 6.505885 4.993330 6.300270 3.456149 8.388335 4.694966 3.910089 2.173962 6.949872 9.227369 9.111917 3.441995 1.094490 2.181396 10.591306 10.491577 11.168566 2.501435 8.900902 8.749063 4.649513 6.818760 4.353658 0.000000 4.936868 6.265175 8.087069 6.151909 7.533452 3.943741 9.850330 5.443605 3.428136 3.437470 8.400636 10.814622 10.439539 2.172136 2.182799 1.094894 12.179802 11.849015 12.656119 4.344114 10.559127 9.930763 5.973686 7.879730 2.511981 2.521505 0.000000 10.793636 8.411356 4.906807 7.037389 5.870149 9.459802 3.445028 8.244969 10.597900 9.692871 4.656442 2.173375 3.923180 11.784471 10.972730 11.954550 1.095251 3.441531 2.180188 8.998755 2.528468 5.019260 6.995608 6.194912 12.662119 11.301994 12.956157 0.000000 9.185034 6.477745 5.872921 6.377323 4.995625 8.479472 3.445077 6.989783 9.434503 9.135581 4.741924 3.919954 2.173060 10.806721 10.545714 11.308806 3.441421 1.095198 2.180216 8.647056 5.014346 2.473514 6.960451 4.530835 11.565119 11.135371 12.399453 4.347993 0.000000 10.923223 8.322333 6.185944 7.599800 6.233190 9.945320 3.932357 8.536901 11.005514 10.408401 5.425955 3.440313 3.441133 12.321036 11.787854 12.677748 2.181851 2.179858 1.095511 9.788387 4.359877 4.329079 7.890504 6.141055 13.140602 12.249170 13.742836 2.514303 2.511059 0.000000 0.8841459 0.1296128 0.1181711 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= 208 208 209 209 209 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8129 LenP2D= 26032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.94D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 206 206 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1258.59217155070 -1258.42732599181 0.164845558890 -1258.83765810843 -0.410332116618 -1258.89704982272 -0.059391714292 -1258.95644143799 -0.059391615263 -1258.96257213378 -0.006130695793 -1258.96310483674 -0.000532702962 -1258.96315715593 -0.000052319186 -1258.96318729698 -0.000030141051 -1258.96315503862 0.000032258358 -1258.96315463185 0.000000406768 -1258.96315551026 -0.000000878410 -1258.96315565705 -0.000000146790 -1258.96315573701 -0.000000079957 -1258.96315574011 -0.000000003101 -1258.96315574029 -0.000000000174 -1258.96315574029 -0.000000000004 -1258.96315574031 -0.000000000024 -1258.96315574 18 1.254773316349e+03 -5.777188590000e+03 1.853060528709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71988721e-01 -7.66930421e-01 -8.42698732e-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 29 30 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.019234805 0.033238702 0.031246236 -0.026820821 0.063872759 -0.015365079 0.024156669 -0.023879351 0.062100959 0.009034765 -0.005837553 0.012962987 -0.006371928 0.014751661 -0.005888876 -0.007210605 -0.000983691 -0.000140259 0.009414732 -0.002875139 0.000331305 0.011069813 -0.066062629 0.002671196 0.015448351 -0.015708624 -0.013963802 -0.003930355 -0.006870966 -0.005886567 -0.012089988 0.014007594 -0.062208182 -0.000979051 -0.007922423 0.004804079 0.006719036 0.005729495 -0.004781647 0.004542207 0.003183274 0.004632314 0.006544024 -0.008066969 -0.006408997 0.010908908 -0.002680491 0.001366749 -0.006946215 -0.007325935 0.002658284 -0.002559900 0.010024917 -0.003215212 -0.010416759 0.004722274 -0.001813934 -0.001568415 -0.000412137 -0.001189155 0.001124793 -0.002280947 0.000988692 0.003035361 0.001476234 -0.000282782 0.001566911 0.003988343 -0.006172306 -0.002599141 -0.005671751 0.003708822 0.000333290 0.001387321 0.001978021 0.001783675 -0.002193687 -0.002007082 0.002667425 -0.000264027 0.000694039 -0.003236196 -0.002460820 0.000660677 -0.000717829 0.003774342 -0.001025836 -0.003667954 0.001340225 -0.000454642 0.066062629 0.016258485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1258.99141257695 -1258.99141293779 -0.000000360848 -1258.99165149807 -0.000238560280 -1258.99165156273 -0.000000064656 -1258.99165148806 0.000000074665 -1258.99165187417 -0.000000386103 -1258.99165188140 -0.000000007234 -1258.99165188154 -0.000000000138 -1258.99165188161 -0.000000000075 -1258.99165188159 0.000000000021 -1258.99165188 10 1.253833101001e+03 -5.686026227369e+03 1.807824828739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -100.708179 -18.753145 -18.749646 -14.082391 -14.080774 -10.024020 -10.020159 -9.984660 -9.950786 -9.937443 -9.937407 -9.935028 -9.934621 -9.930992 -9.930368 -9.924753 -9.924229 -9.921430 -9.919673 -9.187140 -7.013175 -6.999277 -6.998407 -1.001222 -0.958925 -0.913045 -0.825750 -0.801807 -0.786683 -0.770871 -0.718739 -0.700113 -0.692056 -0.684241 -0.621106 -0.607705 -0.582922 -0.569913 -0.560551 -0.542384 -0.503877 -0.499840 -0.485350 -0.451732 -0.444527 -0.440259 -0.420377 -0.418171 -0.413602 -0.400685 -0.398645 -0.389661 -0.379303 -0.372063 -0.365758 -0.357894 -0.343594 -0.337884 -0.330690 -0.328195 -0.315891 -0.300010 -0.291629 -0.272471 -0.254647 -0.245288 -0.240600 -0.234826 -0.233444 -0.220351 -0.204425 -0.093047 -0.076635 -0.063621 -0.053312 -0.025166 -0.018782 0.005870 0.039217 0.068189 0.071538 0.096174 0.097843 0.099908 0.105378 0.117046 0.121497 0.126206 0.130742 0.139137 0.147230 0.155653 0.170355 0.177270 0.191993 0.196008 0.200736 0.213682 0.224539 0.234091 0.239062 0.242055 0.248403 0.256069 0.267836 0.269267 0.276772 0.280357 0.286939 0.298485 0.317354 0.319325 0.328663 0.333381 0.340811 0.344557 0.349847 0.355966 0.358237 0.365034 0.367548 0.369560 0.373557 0.378189 0.379392 0.387013 0.390787 0.395575 0.398438 0.407971 0.413007 0.417984 0.422682 0.435105 0.446916 0.453117 0.459576 0.471154 0.481684 0.489014 0.511136 0.517730 0.531038 0.555378 0.561169 0.579441 0.594415 0.596501 0.599232 0.607582 0.614483 0.639143 0.648495 0.662283 0.671163 0.679651 0.702165 0.705088 0.715194 0.736535 0.760449 0.775910 0.801417 0.803155 0.822010 0.847863 0.878762 0.888596 0.893650 0.900886 0.906729 0.920785 0.940320 0.959737 0.977418 0.987272 0.991540 1.013807 1.028859 1.045975 1.077491 1.106488 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10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22400 0.97487 1.00976 1.09323 0.92438 1.80312 1.78551 1.79868 0.22705 0.22871 0.22781 0.93062 0.70332 0.86943 0.94499 0.63642 0.88947 1.13254 0.85917 0.97373 0.86975 1.28542 1.04106 1.04392 0.44885 0.25086 0.36729 1.13252 0.85921 0.96966 0.87051 1.28445 1.04253 1.04904 0.46251 0.27143 0.37757 1.15916 0.83111 0.83316 0.71036 0.87722 1.05396 1.16408 0.08863 0.19634 0.40123 1.15912 0.83111 0.82772 0.72828 0.87735 1.04717 1.17822 0.09454 0.18783 0.41453 1.17431 0.81391 0.75221 0.42744 0.89175 0.89376 0.83069 -0.11517 -0.16235 0.08499 1.17435 0.81393 0.75359 0.46149 0.89185 0.89960 0.81832 -0.06379 -0.16274 0.14182 1.17445 0.81405 0.78474 0.25406 0.89619 0.83628 0.77989 0.06766 0.06292 0.16874 1.17449 0.81383 0.74260 0.74705 0.93930 0.77249 0.81947 0.10368 0.01810 0.18450 1.17440 0.81403 0.75462 0.55419 0.93097 0.87808 0.79858 0.15794 0.08749 0.21784 1.17448 0.81404 0.78967 0.21695 0.90596 0.82868 0.77192 0.05740 0.07286 0.15792 1.17440 0.81403 0.75562 0.56663 0.91725 0.91476 0.77336 0.02189 0.18970 0.21271 1.17438 0.81404 0.75161 0.55970 0.93211 0.88922 0.78998 0.11548 0.09685 0.20986 1.17439 0.81408 0.75569 0.51393 0.90691 0.89860 0.80879 0.06183 0.07330 0.21142 1.17440 0.81416 0.75600 0.51747 0.90116 0.91198 0.79556 -0.01180 0.16682 0.20262 1.17443 0.81416 0.75937 0.52465 0.93542 0.88227 0.78055 0.13404 0.03697 0.17079 1.17441 0.81415 0.75639 0.52602 0.93078 0.89310 0.78198 0.05923 0.07648 0.20627 1.17441 0.81414 0.75588 0.52459 0.91063 0.90628 0.78823 -0.01609 0.15741 0.22092 1.17444 0.81416 0.75947 0.52481 0.94108 0.88201 0.77184 0.13866 0.02835 0.18984 0.51360 0.22452 0.50913 0.21342 0.51832 0.27025 0.47165 0.16407 0.47604 0.16992 0.51074 0.22870 0.51428 0.24531 0.51417 0.24518 0.51510 0.25034 0.51516 0.25094 0.51507 0.24981 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 29 30 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.015229 -0.272589 -0.319419 -0.315255 -0.345866 0.408463 0.271576 0.161027 -0.315512 -0.368138 0.210111 -0.340363 -0.333224 -0.218935 -0.228363 -0.212653 -0.218825 -0.236402 -0.224668 0.261878 0.277446 0.211424 0.364283 0.354038 0.260552 0.240408 0.240651 0.234562 0.233903 0.235119 0.00000 -1.06134943e-01 -6.44540862e-01 -2.58771051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2698 -1.6383 -0.6577 1.7859 -79.5983 -120.7960 -120.9119 -16.3345 3.4984 2.2759 27.5038 -13.6940 -13.8098 -16.3345 3.4984 2.2759 -79.4035 -57.6197 -6.5209 -35.5667 -47.9135 3.1939 -24.1879 -16.6211 -10.1321 26.9017 -8130.3718 -1296.9195 -399.8302 -377.0768 -86.2297 -298.6487 -29.7670 -200.4238 -49.9024 -1778.8279 -1846.0259 -276.8136 -58.5613 -66.9286 -79.6150 0 -1258.9916519 6.944E-9 7.216E-6 20.4483782,-10.1811225,-10.2672557,-12.1442843,2.6009806,1.6920436 C01 [X(C14H11Cl1N2O2)] -0.1061349 -0.6445409 -0.2587711 @ 0.000000016 0.000003113 0.000004680 -0.000007509 -0.000012749 0.000002035 0.000011378 0.000012044 -0.000005669 0.000004948 0.000016886 -0.000002540 -0.000006393 -0.000005426 0.000016468 -0.000000539 -0.000000125 0.000002891 -0.000010134 -0.000003134 0.000026215 -0.000009154 -0.000017600 0.000006359 0.000004866 -0.000005371 -0.000005905 -0.000002539 0.000003670 0.000001340 0.000015940 0.000001848 -0.000020354 -0.000008878 -0.000006274 -0.000005283 -0.000008495 0.000008801 0.000002316 -0.000001241 -0.000002902 0.000000957 -0.000000319 -0.000002902 -0.000006487 0.000002319 0.000002126 0.000001365 -0.000001046 0.000003903 -0.000000925 0.000003914 0.000007348 -0.000003063 0.000001785 0.000001014 0.000003237 0.000000558 0.000000120 -0.000000286 0.000002723 0.000002677 -0.000002633 -0.000010942 -0.000002885 -0.000020279 0.000008804 0.000001637 -0.000005078 0.000012182 -0.000005382 0.000009828 0.000000893 -0.000001140 0.000001309 -0.000000954 -0.000000280 -0.000000629 0.000000468 0.000000906 0.000000646 -0.000001630 -0.000000761 -0.000000700 -0.000001468 0.000000246 0.000001583 0.000000445 0.000000592 -0.000001398 263.61499999999984 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,6,9,11,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;;s2s4s6;s1s6;s6;s3s5s7;s7;s7;s9;s10;s14s15;s12;s13;s17s18;s10;s12;s13;s4;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000256402 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,6,9,11,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;;s2s4s6;s1s6;s6;s3s5s7;s7;s7;s9;s10;s14s15;s12;s13;s17s18;s10;s12;s13;s4;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1475.inp" -scrdir="/scratch/" chk=000256402-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 000256402 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000076 0.000024 0.114174 0.030870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.512624e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.3766417881 220 512 220 71 71 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 30 30 30 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 0 0 263.61499999999984 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,6,9,11,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;;s2s4s6;s1s6;s6;s3s5s7;s7;s7;s9;s10;s14s15;s12;s13;s17s18;s10;s12;s13;s4;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.197165 0.000000 6.722659 4.780634 0.000000 4.303157 2.301625 2.657477 0.000000 5.195820 2.681423 2.293803 1.396551 0.000000 2.821604 2.472617 4.883610 2.424140 3.718987 0.000000 7.488166 4.970845 2.449293 3.740696 2.461014 6.147976 0.000000 3.185326 1.273721 4.040731 1.384175 2.385347 1.501373 4.845892 0.000000 1.817717 3.149449 6.073440 3.632212 4.852494 1.417106 7.279259 2.564781 0.000000 4.126277 3.591851 4.943720 2.944791 4.277603 1.422556 6.544359 2.521930 2.431451 0.000000 6.391513 4.063344 1.279696 2.381812 1.383511 4.803795 1.495634 3.638878 5.976824 5.127235 0.000000 8.710007 6.335493 2.854294 4.864661 3.729476 7.286617 1.418776 6.088841 8.436825 7.545001 2.483314 0.000000 7.598589 4.889610 3.744087 4.321069 2.924682 6.570751 1.420914 5.127522 7.617945 7.141809 2.573357 2.450745 0.000000 2.765220 4.502650 7.090655 4.810922 6.116657 2.466995 8.525912 3.857631 1.408813 2.819595 7.157576 9.620045 8.948818 0.000000 4.631982 4.824421 6.144022 4.311816 5.668461 2.468680 7.903893 3.828665 2.815633 1.410152 6.460434 8.843400 8.544954 2.448049 0.000000 4.091191 5.191057 7.120059 5.082669 6.457386 2.848884 8.799248 4.348858 2.438315 2.441490 7.364021 9.800556 9.357893 1.412944 1.413128 0.000000 9.849319 7.387999 4.263766 6.150023 4.912761 8.571637 2.454397 7.297442 9.699292 8.881405 3.792957 1.409641 2.827930 10.926043 10.202565 11.152667 0.000000 8.883079 6.194502 4.903385 5.730329 4.334118 7.973091 2.454427 6.518061 8.997309 8.542383 3.852093 2.824758 1.410714 10.341133 9.945837 10.766758 2.448082 0.000000 9.929832 7.331502 5.115237 6.516118 5.158610 8.875929 2.836848 7.484371 9.951895 9.326328 4.330613 2.447063 2.449596 11.254626 10.702375 11.593794 1.414701 1.414845 0.000000 4.995205 3.776119 4.340250 2.716471 3.898159 2.174812 5.966611 2.706490 3.423765 1.095825 4.580265 6.893686 6.634768 3.915107 2.174194 3.434405 8.220510 8.005301 8.713848 0.000000 8.857178 6.687631 2.473787 4.908299 4.009309 7.270643 2.160999 6.235410 8.435211 7.384333 2.634146 1.094768 3.431246 9.521250 8.597995 9.593252 2.191535 3.919189 3.449683 6.706312 0.000000 6.868165 4.063677 4.117485 3.976261 2.644315 6.007417 2.202576 4.517449 6.983202 6.700944 2.843880 3.456501 1.096496 8.344842 8.109044 8.839120 3.924034 2.158304 3.430685 6.289386 4.350083 0.000000 4.785212 3.268787 2.214790 1.026579 2.036683 2.697875 3.958667 2.173752 3.898961 2.850343 2.470358 4.848095 4.819153 4.887258 4.093586 4.964865 6.218754 6.196445 6.795094 2.526019 4.661047 4.674552 0.000000 5.039056 2.236004 3.267564 2.029359 1.024667 3.951016 2.769669 2.465396 4.954498 4.711506 2.179501 4.167822 2.704058 6.299139 6.108837 6.786745 5.158597 4.069548 5.122618 4.436816 4.661303 2.063615 2.900275 0.000000 2.864379 5.227231 8.028048 5.739908 6.998736 3.450249 9.400766 4.731991 2.169086 3.913241 8.064835 10.509100 9.769580 1.093745 3.444216 2.185246 11.795485 11.142950 12.086840 5.008766 10.428758 9.128537 5.847457 7.113749 0.000000 5.726423 5.717837 6.505886 4.993330 6.300271 3.456149 8.388335 4.694966 3.910090 2.173963 6.949872 9.227369 9.111917 3.441995 1.094489 2.181396 10.591307 10.491577 11.168567 2.501435 8.900902 8.749063 4.649513 6.818761 4.353658 0.000000 4.936867 6.265174 8.087069 6.151908 7.533451 3.943740 9.850330 5.443604 3.428136 3.437470 8.400635 10.814621 10.439538 2.172135 2.182799 1.094894 12.179803 11.849015 12.656119 4.344113 10.559127 9.930762 5.973686 7.879729 2.511981 2.521505 0.000000 10.793637 8.411356 4.906807 7.037389 5.870149 9.459802 3.445028 8.244969 10.597900 9.692871 4.656442 2.173375 3.923180 11.784471 10.972729 11.954550 1.095251 3.441531 2.180188 8.998755 2.528468 5.019260 6.995609 6.194912 12.662119 11.301995 12.956157 0.000000 9.185035 6.477745 5.872921 6.377323 4.995625 8.479473 3.445078 6.989784 9.434504 9.135581 4.741925 3.919954 2.173060 10.806721 10.545714 11.308806 3.441421 1.095198 2.180216 8.647056 5.014346 2.473515 6.960451 4.530835 11.565119 11.135372 12.399453 4.347992 0.000000 10.923223 8.322333 6.185944 7.599801 6.233190 9.945320 3.932357 8.536902 11.005514 10.408402 5.425956 3.440314 3.441133 12.321036 11.787854 12.677748 2.181851 2.179858 1.095511 9.788388 4.359877 4.329080 7.890505 6.141055 13.140602 12.249171 13.742836 2.514303 2.511059 0.000000 C14H11ClN2O2 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 0 0 263.61499999999984 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,6,9,11,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;;s2s4s6;s1s6;s6;s3s5s7;s7;s7;s9;s10;s14s15;s12;s13;s17s18;s10;s12;s13;s4;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8841459 0.1296128 0.1181711 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= 9870 NPrTT= 50517 LenC2= 8129 LenP2D= 26032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.94D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1258.60603550455 -1258.24714690204 0.358888602510 -1258.88586909014 -0.638722188099 -1258.96076532706 -0.074896236922 -1258.98424493053 -0.023479603467 -1258.99057824636 -0.006333315836 -1258.99139794943 -0.000819703066 -1258.99147688245 -0.000078933027 -1258.99150455649 -0.000027674036 -1258.99163705743 -0.000132500939 -1258.99163526056 0.000001796873 -1258.99163760025 -0.000002339689 -1258.99163751737 0.000000082877 -1258.99163766459 -0.000000147225 -1258.99163766959 -0.000000004999 -1258.99163766971 -0.000000000121 -1258.99163766973 -0.000000000021 -1258.99163766969 0.000000000044 -1258.99163767 18 1.253833370420e+03 -5.686027026517e+03 1.807825376640e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906176. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 6.27D+02 1.43D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 1.69D+02 2.14D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 8.60D-01 1.20D-01. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 1.06D-03 3.29D-03. 77 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 1.86D-07 3.59D-05. 18 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 1.78D-11 4.51D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 3.08D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 458 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.599 10.766 180.801 -0.998 9.950 95.492 484.763 4.790 415.611 -3.507 49.683 176.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1714S 2018-02-24T09:23:39.000+01:00 -100.70816 -18.75315 -18.74964 -14.08239 -14.08077 -10.02402 -10.02016 -9.98466 -9.95078 -9.93744 -9.93740 -9.93503 -9.93462 -9.93099 -9.93036 -9.92475 -9.92422 -9.92142 -9.91966 -9.18713 -7.01316 -6.99926 -6.99839 -1.00122 -0.95892 -0.91304 -0.82575 -0.80180 -0.78668 -0.77087 -0.71874 -0.70011 -0.69205 -0.68424 -0.62110 -0.60770 -0.58292 -0.56991 -0.56055 -0.54238 -0.50387 -0.49984 -0.48535 -0.45173 -0.44452 -0.44026 -0.42037 -0.41817 -0.41360 -0.40068 -0.39864 -0.38966 -0.37930 -0.37206 -0.36575 -0.35789 -0.34359 -0.33788 -0.33068 -0.32819 -0.31589 -0.30001 -0.29163 -0.27246 -0.25465 -0.24529 -0.24060 -0.23482 -0.23344 -0.22035 -0.20442 -0.09304 -0.07663 -0.06362 -0.05331 -0.02516 -0.01878 0.00587 0.03922 0.06820 0.07154 0.09619 0.09785 0.09992 0.10538 0.11704 0.12150 0.12621 0.13074 0.13914 0.14724 0.15566 0.17036 0.17726 0.19200 0.19604 0.20075 0.21370 0.22455 0.23409 0.23909 0.24206 0.24844 0.25610 0.26784 0.26929 0.27683 0.28037 0.28697 0.29851 0.31736 0.31934 0.32868 0.33338 0.34083 0.34458 0.34987 0.35599 0.35825 0.36504 0.36756 0.36957 0.37357 0.37820 0.37940 0.38708 0.39080 0.39559 0.39844 0.40800 0.41300 0.41799 0.42270 0.43510 0.44693 0.45313 0.45958 0.47114 0.48168 0.48902 0.51115 0.51773 0.53106 0.55539 0.56118 0.57942 0.59443 0.59651 0.59925 0.60758 0.61448 0.63916 0.64850 0.66227 0.67117 0.67966 0.70216 0.70509 0.71519 0.73656 0.76045 0.77594 0.80143 0.80316 0.82203 0.84786 0.87876 0.88859 0.89366 0.90089 0.90674 0.92079 0.94033 0.95977 0.97744 0.98729 0.99154 1.01385 1.02886 1.04598 1.07750 1.10648 1.11923 1.13980 1.14927 1.18528 1.20675 1.22865 1.26242 1.27588 1.30813 1.33508 1.44574 1.45988 1.48108 1.67714 1.69860 5.87945 5.90673 5.92269 8.83972 22.25062 22.26391 22.47971 22.48946 22.53809 22.54004 22.55550 22.57512 22.63702 22.64624 22.65249 22.66476 22.75196 22.75973 31.40622 31.49254 41.54015 41.54916 217.74627 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 29 30 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.015209 -0.272606 -0.319456 -0.315313 -0.345902 0.408523 0.271621 0.161102 -0.315525 -0.368149 0.210207 -0.340421 -0.333187 -0.218998 -0.228417 -0.212614 -0.218859 -0.236394 -0.224675 0.261875 0.277449 0.211397 0.364288 0.354037 0.260558 0.240435 0.240630 0.234573 0.233910 0.235119 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 Cl O O N N C C C C C C C C C C C C C C -0.015209 -0.272606 -0.319456 0.048975 0.008136 0.408523 0.271621 0.161102 -0.315525 -0.106274 0.210207 -0.062972 -0.121790 0.041560 0.012017 0.028016 0.015714 -0.002483 0.010444 0.00000 1.52063160e-01 -6.57915104e-01 1.94041560e-01 3.07598883e+02 1.07661374e+01 1.80800605e+02 -9.97589384e-01 9.94965847e+00 9.54917811e+01 -11.2270 -3.8924 -0.0016 -0.0015 -0.0009 2.9145 5.0857 24.7684 33.5944 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 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|A|A|A|A|A|A -10.7169 24.7444 33.5579 43.1119 97.1154 100.3563 127.0765 147.3206 169.7368 211.8694 232.3212 278.4187 306.6767 342.4167 349.0583 396.3567 405.0000 424.8336 451.1303 460.3662 485.1355 555.4465 582.0895 612.2072 614.2687 640.5928 664.7128 673.4181 696.7647 699.1096 701.5209 744.4763 771.2267 790.4954 803.5890 850.8523 875.6917 919.9819 935.7007 956.9679 986.2081 989.4480 992.1208 1009.5195 1019.9144 1023.4576 1034.8739 1052.9539 1086.7508 1105.7332 1131.3565 1174.3542 1176.1439 1193.3150 1208.4892 1230.9911 1262.3071 1284.5260 1325.2144 1369.6198 1387.4208 1403.3063 1417.4395 1435.7583 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