Gaussian 09 GINC-KIMIK2124 CBGUSER 000030125 EM64L-G09RevD.01 1-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 247.03649999999988 0 1 AuxInfo=1/0/N:11,9,7,8,13,14,12,6,15,16,10,1,2,5,4,3/E:(3,4)(5,6)(9,10)(12,13)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,14.2,16.1/rA:28ClClO1NN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6s7;s4;s3s4;s9;s10;s12;s12;s1s5s13;s2s5s14;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21067.inp" -scrdir="/scratch/" chk=000030125.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 16 14 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 34.9688527 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 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 3 0 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 16 10 6 9 10 15 16 7 8 17 8 18 19 20 21 11 22 23 12 24 25 26 13 14 15 27 16 28 1.7156 1.7157 1.2298 1.4498 1.4572 1.3996 1.3519 1.352 1.4869 1.487 1.0854 1.5006 1.0779 1.0859 1.083 1.0832 1.5147 1.0955 1.0964 1.4719 1.096 1.0912 1.0946 1.3815 1.3814 1.3855 1.0851 1.3856 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 6 6 9 15 4 4 4 7 8 6 6 8 8 18 6 6 7 7 20 4 4 4 11 11 22 3 3 4 9 9 9 24 24 25 10 10 13 12 12 15 12 12 16 1 1 5 2 2 5 4 4 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 16 7 8 17 17 17 18 19 18 19 19 20 21 20 21 21 11 22 23 22 23 23 4 12 12 24 25 26 25 26 26 13 14 14 15 27 27 16 28 28 5 13 13 5 14 14 116.0778 123.9482 119.9061 116.3697 120.309 120.2228 112.726 115.753 117.9292 123.805 117.1839 117.3461 117.1795 112.0661 117.8736 118.8158 117.8163 117.6363 114.3661 111.4853 109.9311 108.7263 111.3161 108.8162 106.3956 125.5734 116.6213 117.8042 110.2331 114.0797 110.1104 106.5099 107.5163 108.1281 119.463 119.5047 121.0323 117.2575 121.3567 121.3857 117.262 121.3524 121.3855 114.8101 121.1473 124.0426 114.7988 121.1653 124.0359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 6 6 6 10 10 10 6 6 9 9 16 16 15 15 4 4 17 17 4 4 17 17 18 18 19 19 4 4 4 22 22 22 23 23 23 3 3 4 4 10 10 14 14 10 10 13 13 12 12 27 27 12 12 28 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 15 15 16 16 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 8 17 7 8 17 11 22 23 11 22 23 3 12 3 12 1 13 2 14 18 19 18 19 20 21 20 21 20 21 20 21 24 25 26 24 25 26 24 25 26 13 14 13 14 15 27 15 27 16 28 16 28 1 5 1 5 2 5 2 5 27.3454 98.8428 -114.8854 -155.6633 -84.1659 62.1059 -92.8815 31.0554 147.1565 89.9977 -146.0655 -29.9644 -179.9984 -0.3859 -3.1161 176.4964 179.9943 0.0009 179.9286 0.0098 5.4518 -142.9916 146.6058 -1.8376 142.394 -3.0545 -2.1794 -147.6279 -137.2687 6.1287 0.5469 143.9442 -65.8432 53.9228 175.6961 171.0062 -69.2278 52.5455 54.0657 173.8317 -64.3949 -90.3431 89.6842 90.0095 -89.9632 -179.9565 0.056 0.0158 -179.9717 179.966 0.0121 -0.0062 -179.9601 179.9936 -0.0134 -0.0189 179.9741 -179.9211 -0.0073 0.0328 179.9466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40840 LenC2= 7342 LenP2D= 23968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.35D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00326 0.00745 0.01062 0.01347 0.02066 0.02142 0.02252 0.02297 0.02307 0.02317 0.02327 0.02356 0.02381 0.02457 0.02819 0.03227 0.03331 0.03545 0.04102 0.04666 0.05077 0.05579 0.05623 0.05850 0.09724 0.10258 0.10565 0.11428 0.13079 0.15299 0.15612 0.15936 0.16006 0.16035 0.16098 0.16432 0.17665 0.18840 0.22543 0.23519 0.23722 0.24083 0.24919 0.24992 0.25154 0.25443 0.26419 0.28081 0.28670 0.29902 0.31245 0.33143 0.33965 0.34166 0.34175 0.34321 0.34333 0.34827 0.35110 0.35312 0.35350 0.35396 0.35548 0.35603 0.35668 0.36399 0.37626 0.40148 0.43213 0.44123 0.45699 0.48318 0.48615 0.53686 0.55712 0.59474 0.89876 RFO step: Lambda=-1.19155146D-07. 1 2 0.00112984 0.00000082 0.00000069 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 3.43773 3.44691 2.40892 2.75359 2.82305 2.62397 2.54050 2.53293 2.90910 2.89673 2.07632 2.89525 2.06467 2.06590 2.06613 2.06613 2.91598 2.08648 2.08741 2.86584 2.08238 2.08619 2.08907 2.68047 2.67857 2.65970 2.06235 2.66322 2.06045 2.05596 2.19090 2.03583 2.04540 2.09290 2.11840 1.99220 2.00250 2.02910 2.05863 2.04846 2.04243 2.07728 2.00330 2.05195 2.05383 2.08156 2.04494 1.99710 1.98385 1.86781 1.87867 1.93478 1.89954 1.89672 2.12163 2.06477 2.09667 1.92088 1.95378 1.91319 1.90290 1.88789 1.88370 2.04450 2.15739 2.07518 2.05253 2.10245 2.12789 2.04808 2.13341 2.10149 2.04116 2.07241 2.16961 2.04294 2.06515 2.17509 1.04307 2.27930 -1.43353 -2.13366 -0.89743 1.67293 -1.79346 0.34851 2.38461 1.38012 -2.76109 -0.72499 3.05105 -0.10723 -0.12532 2.99959 3.13865 0.00042 -3.12696 0.01959 0.07773 -2.43546 2.55064 0.03745 2.47090 -0.02809 -0.08816 -2.58715 -2.52851 0.00430 0.00544 2.53825 -1.04136 1.07780 -3.11570 3.13712 -1.02690 1.06278 1.05197 -3.11205 -1.02237 -0.68375 2.33767 2.47399 -0.78777 3.05805 -0.05658 0.03075 -3.08388 -3.03271 0.08744 -0.01328 3.10687 3.11964 -0.02537 -0.04933 3.08884 3.13363 -0.01298 0.01307 -3.13354 -0.00007 -0.00005 0.00000 -0.00002 0.00003 0.00008 0.00001 0.00003 0.00005 0.00005 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00006 0.00008 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00015 -0.00018 -0.00005 0.00008 -0.00001 0.00008 0.00006 0.00009 -0.00003 -0.00004 0.00002 0.00006 0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00005 0.00009 0.00000 0.00003 0.00002 -0.00003 0.00002 0.00006 0.00003 0.00002 0.00004 -0.00006 -0.00004 0.00008 0.00004 -0.00026 -0.00012 0.00015 0.00008 0.00002 -0.00007 0.00012 0.00007 -0.00001 -0.00006 0.00000 0.00002 -0.00002 0.00007 -0.00004 0.00002 -0.00011 0.00012 -0.00011 0.00011 -0.00002 0.00005 0.00008 -0.00013 0.00001 -0.00008 0.00007 -0.00001 -0.00001 0.00003 0.00025 -0.00029 0.00001 0.00001 0.00011 -0.00012 0.00004 -0.00005 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00007 -0.00007 0.00051 0.00039 0.00051 -0.00010 -0.00021 -0.00010 -0.00078 -0.00099 -0.00101 -0.00023 -0.00043 -0.00046 0.00091 0.00115 0.00031 0.00055 -0.00007 -0.00003 -0.00003 0.00012 -0.00013 -0.00010 -0.00011 -0.00007 0.00028 0.00033 0.00013 0.00017 -0.00013 -0.00012 -0.00015 -0.00014 -0.00014 -0.00021 -0.00017 0.00007 0.00000 0.00004 0.00010 0.00003 0.00007 -0.00135 -0.00156 -0.00159 -0.00179 -0.00015 -0.00011 0.00007 0.00011 0.00020 0.00006 0.00001 -0.00013 -0.00002 -0.00006 -0.00006 -0.00010 0.00005 -0.00011 0.00019 0.00003 -0.00008 0.00002 -0.00001 -0.00014 0.00006 0.00007 -0.00003 -0.00004 0.00016 0.00017 -0.00009 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00007 -0.00002 -0.00006 -0.00001 -0.00002 0.00000 -0.00004 -0.00007 0.00001 0.00000 -0.00004 0.00003 -0.00004 -0.00009 0.00026 -0.00017 -0.00005 -0.00004 0.00009 -0.00012 0.00013 0.00005 -0.00004 0.00006 -0.00020 0.00014 0.00001 0.00012 -0.00011 0.00011 -0.00017 0.00002 0.00001 0.00010 0.00004 -0.00013 0.00004 -0.00006 -0.00010 -0.00004 0.00013 -0.00003 -0.00002 -0.00005 0.00018 -0.00006 -0.00003 -0.00007 0.00009 0.00000 0.00002 -0.00007 0.00005 -0.00005 0.00005 0.00000 -0.00003 0.00002 0.00002 -0.00002 -0.00004 0.00006 0.00064 0.00056 0.00063 0.00056 0.00048 0.00055 0.00039 0.00030 0.00030 0.00045 0.00036 0.00036 0.00068 0.00025 0.00060 0.00018 -0.00012 0.00028 -0.00070 -0.00009 0.00031 0.00026 0.00023 0.00018 0.00002 -0.00003 0.00000 -0.00005 0.00017 0.00010 0.00009 0.00002 0.00188 0.00208 0.00200 0.00184 0.00204 0.00196 0.00197 0.00216 0.00209 -0.00012 0.00012 0.00030 0.00054 0.00020 0.00005 -0.00004 -0.00019 -0.00004 0.00018 0.00020 0.00042 0.00019 -0.00021 0.00034 -0.00007 0.00047 -0.00014 0.00025 -0.00036 -0.00023 -0.00016 -0.00006 -0.00006 0.00006 0.00015 0.00004 0.00005 0.00013 0.00013 -0.00007 0.00002 0.00002 0.00001 0.00000 0.00001 0.00008 -0.00001 -0.00001 0.00007 -0.00003 0.00003 -0.00001 -0.00010 0.00003 0.00006 -0.00001 0.00005 0.00000 -0.00015 0.00022 -0.00009 -0.00001 -0.00030 -0.00002 0.00003 0.00021 0.00008 -0.00011 0.00018 -0.00013 0.00013 -0.00005 0.00012 -0.00009 0.00010 -0.00010 -0.00002 0.00004 -0.00001 0.00016 -0.00025 0.00015 -0.00008 -0.00005 0.00004 0.00001 -0.00002 -0.00009 0.00002 0.00017 -0.00007 0.00000 0.00019 -0.00020 0.00001 0.00003 0.00004 -0.00007 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 -0.00002 0.00003 -0.00001 0.00115 0.00095 0.00114 0.00046 0.00027 0.00045 -0.00039 -0.00069 -0.00071 0.00022 -0.00007 -0.00009 0.00159 0.00141 0.00091 0.00073 -0.00019 0.00024 -0.00073 0.00003 0.00017 0.00016 0.00012 0.00011 0.00031 0.00030 0.00013 0.00012 0.00005 -0.00001 -0.00006 -0.00012 0.00174 0.00187 0.00183 0.00191 0.00204 0.00200 0.00206 0.00220 0.00215 -0.00147 -0.00143 -0.00129 -0.00126 0.00005 -0.00005 0.00003 -0.00007 0.00016 0.00024 0.00021 0.00029 0.00017 -0.00027 0.00027 -0.00017 0.00052 -0.00025 0.00044 -0.00033 3.43750 3.44675 2.40886 2.75353 2.82310 2.62412 2.54053 2.53298 2.90923 2.89687 2.07625 2.89527 2.06469 2.06592 2.06613 2.06614 2.91606 2.08647 2.08740 2.86591 2.08236 2.08623 2.08906 2.68036 2.67860 2.65975 2.06234 2.66327 2.06044 2.05581 2.19112 2.03574 2.04540 2.09260 2.11838 1.99223 2.00272 2.02918 2.05852 2.04864 2.04230 2.07741 2.00325 2.05207 2.05374 2.08165 2.04484 1.99707 1.98388 1.86780 1.87883 1.93453 1.89969 1.89664 2.12157 2.06481 2.09668 1.92085 1.95369 1.91321 1.90307 1.88782 1.88370 2.04468 2.15720 2.07519 2.05256 2.10249 2.12782 2.04808 2.13341 2.10149 2.04113 2.07247 2.16958 2.04292 2.06518 2.17507 1.04422 2.28025 -1.43239 -2.13319 -0.89716 1.67338 -1.79386 0.34782 2.38390 1.38034 -2.76117 -0.72509 3.05263 -0.10583 -0.12441 3.00032 3.13846 0.00066 -3.12769 0.01962 0.07790 -2.43530 2.55076 0.03756 2.47121 -0.02779 -0.08803 -2.58703 -2.52846 0.00428 0.00539 2.53813 -1.03962 1.07967 -3.11388 3.13903 -1.02486 1.06477 1.05404 -3.10985 -1.02022 -0.68522 2.33624 2.47270 -0.78903 3.05810 -0.05664 0.03078 -3.08396 -3.03255 0.08768 -0.01307 3.10716 3.11981 -0.02564 -0.04906 3.08867 3.13415 -0.01323 0.01351 -3.13387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000019 0.004316 0.001130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.463950e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 16 10 6 9 10 15 16 7 8 17 8 18 19 20 21 11 22 23 12 24 25 26 13 14 15 27 16 28 1.8192 1.824 1.2747 1.4571 1.4939 1.3885 1.3444 1.3404 1.5394 1.5329 1.0987 1.5321 1.0926 1.0932 1.0933 1.0933 1.5431 1.1041 1.1046 1.5165 1.1019 1.104 1.1055 1.4184 1.4174 1.4075 1.0913 1.4093 1.0903 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A49 6 6 9 15 4 4 4 7 8 6 6 8 8 18 6 6 7 7 20 4 4 4 11 11 22 3 3 4 9 9 9 24 24 25 10 10 13 12 12 15 12 12 16 1 1 5 2 2 5 4 4 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 16 7 8 17 17 17 18 19 18 19 19 20 21 20 21 21 11 22 23 22 23 23 4 12 12 24 25 26 25 26 26 13 14 14 15 27 27 16 28 28 5 13 13 5 14 14 117.7977 125.5292 116.6447 117.193 119.9142 121.3754 114.1444 114.7351 116.259 117.9508 117.3683 117.0226 119.0193 114.7807 117.568 117.6756 119.2643 117.1665 114.4252 113.6661 107.0177 107.6401 110.8546 108.8355 108.6741 121.5602 118.3027 120.1304 110.0581 111.9434 109.6178 109.0283 108.1679 107.928 117.1411 123.6095 118.899 117.6011 120.4613 121.9189 117.3465 122.2356 120.4065 116.9499 118.7405 124.3093 117.0518 118.3243 124.6233 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 10 10 10 6 6 6 10 10 10 6 6 9 9 16 16 15 15 4 4 17 17 4 4 17 17 18 18 19 19 4 4 4 22 22 22 23 23 23 3 3 4 4 10 10 14 14 10 10 13 13 12 12 27 27 12 12 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 15 15 16 16 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 8 17 7 8 17 11 22 23 11 22 23 3 12 3 12 1 13 2 14 18 19 18 19 20 21 20 21 20 21 20 21 24 25 26 24 25 26 24 25 26 13 14 13 14 15 27 15 27 16 28 16 28 1 5 1 5 2 5 2 59.7635 130.5941 -82.1351 -122.2495 -51.4189 95.8519 -102.7577 19.9683 136.6282 79.0751 -158.1989 -41.539 174.8121 -6.144 -7.1802 171.8637 179.8312 0.0239 -179.1617 1.1226 4.4535 -139.5417 146.1408 2.1456 141.5722 -1.6096 -5.0509 -148.2327 -144.8728 0.2463 0.3119 145.431 -59.6658 61.7533 -178.5167 179.7436 -58.8373 60.8927 60.2735 -178.3074 -58.5774 -39.176 133.9387 141.7493 -45.136 175.2134 -3.242 1.7618 -176.6935 -173.7614 5.0097 -0.7606 178.0105 178.7421 -1.4538 -2.8266 176.9775 179.5436 -0.744 0.7489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.03649999999988 AuxInfo=1/0/N:11,9,7,8,13,14,12,6,15,16,10,1,2,5,4,3/E:(3,4)(5,6)(9,10)(12,13)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,14.2,16.1/rA:28ClClO1NN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6s7;s4;s3s4;s9;s10;s12;s12;s1s5s13;s2s5s14;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.162832 0.000000 5.763541 5.759114 0.000000 5.876944 5.877107 2.339629 0.000000 2.591751 2.591754 4.924776 5.055467 0.000000 5.719810 5.726185 3.661459 1.449763 4.908261 0.000000 6.658448 7.061285 4.858798 2.547202 6.174592 1.486855 0.000000 5.215500 6.365107 4.526135 2.546251 5.040967 1.487026 1.500615 0.000000 7.219480 7.164630 2.854347 1.457198 6.486317 2.466291 2.906144 3.455457 0.000000 5.170389 5.171180 1.229773 1.399613 4.249081 2.515355 3.821286 3.402264 2.473067 0.000000 7.438650 8.292773 3.480549 2.456520 7.218495 3.299287 3.314302 3.716640 1.514677 3.286525 0.000000 3.964004 3.964196 2.302428 2.459155 2.777141 2.897529 4.320616 3.504986 3.805965 1.471940 4.585257 0.000000 2.705919 4.443057 3.158314 3.293057 2.417501 3.498716 4.707794 3.523746 4.630776 2.464882 5.052284 1.381526 0.000000 4.442924 2.706280 3.153965 3.293165 2.417558 3.503868 4.974094 4.315315 4.590833 2.465299 5.637721 1.381401 2.405112 0.000000 1.715604 3.847757 4.387601 4.516472 1.351854 4.460255 5.634581 4.350508 5.917479 3.718133 6.402255 2.362552 1.385536 2.728652 0.000000 3.847808 1.715697 4.384615 4.516658 1.351956 4.464280 5.849233 4.985608 5.887772 3.718455 6.853363 2.362543 2.728708 1.385584 2.297572 0.000000 5.805646 4.968021 4.045506 2.120280 4.562549 1.085359 2.188854 2.213851 3.180613 2.879009 4.257600 2.922858 3.697235 3.077040 4.418339 3.938231 0.000000 7.308774 7.987979 5.034409 2.842372 7.013690 2.270662 1.077883 2.213529 2.700069 4.174788 2.703933 4.934471 5.294388 5.733558 6.352245 6.706692 3.124718 0.000000 7.253090 7.270782 5.767351 3.435036 6.622294 2.205710 1.085903 2.218038 3.760446 4.688788 4.285449 5.047588 5.471379 5.482774 6.239146 6.248887 2.454752 1.794563 0.000000 4.906227 6.116427 5.297270 3.435328 4.767980 2.211351 2.222962 1.083027 4.467434 4.117480 4.799600 3.856559 3.702566 4.464048 4.194532 4.851449 2.501991 3.072003 2.502045 0.000000 4.962202 6.891888 4.388367 2.756261 5.244702 2.221982 2.221043 1.083171 3.547397 3.423076 3.405587 3.619920 3.364727 4.688273 4.309041 5.362019 3.113712 2.500296 3.098083 1.820486 0.000000 7.919590 7.487652 3.824057 2.100453 7.042460 2.559167 2.635669 3.619549 1.095498 3.316488 2.168118 4.503753 5.388036 5.092259 6.588037 6.359447 3.114575 2.396704 3.244139 4.559131 3.944693 0.000000 7.665166 7.221716 2.523894 2.086000 6.755261 3.321329 3.952229 4.438119 1.096407 2.579240 2.137199 4.008524 4.986568 4.667786 6.274088 6.035312 3.843465 3.779490 4.744896 5.413395 4.508482 1.755076 0.000000 7.076089 8.281312 3.033370 2.765358 7.033275 3.831804 4.105376 4.161298 2.154905 3.128002 1.095969 4.409634 4.743973 5.579003 6.123176 6.762296 4.779369 3.614735 5.144457 5.213532 3.646008 3.070038 2.435661 0.000000 7.164081 8.467613 4.132704 2.730970 7.193273 3.131948 2.799192 3.121939 2.198558 3.693828 1.091191 4.770559 5.012857 5.883991 6.294342 6.977708 4.187975 2.068531 3.782248 4.176261 2.692956 2.621752 3.078596 1.752587 0.000000 8.526511 9.236312 4.290486 3.399133 8.280015 4.194320 4.002123 4.646342 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193 194 195 196 197 198 199 200 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 -100.71845 -100.71841 -18.75226 -14.04645 -14.02770 -10.01371 -10.00775 -10.00748 -9.96262 -9.95179 -9.93960 -9.93903 -9.93866 -9.92101 -9.91694 -9.89472 -9.19971 -9.19967 -7.02510 -7.02506 -7.01191 -7.01188 -7.01058 -7.01054 -0.98621 -0.92762 -0.89188 -0.83875 -0.81100 -0.79544 -0.78187 -0.70728 -0.69758 -0.63460 -0.59477 -0.59213 -0.58538 -0.56262 -0.52169 -0.50956 -0.49543 -0.47244 -0.46123 -0.44603 -0.42696 -0.42107 -0.41456 -0.40386 -0.39755 -0.39171 -0.37333 -0.36795 -0.34526 -0.34444 -0.34182 -0.33817 -0.32145 -0.30846 -0.29868 -0.29254 -0.28918 -0.28078 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0.00025 0.00348 0.00059 0.00023 -0.00003 0.00004 -0.00003 -0.00048 -0.00062 0.00011 0.01638 0.00089 0.02261 0.01057 -0.02097 -0.00077 0.00468 -0.02027 0.00621 0.04096 -0.01663 0.00196 -0.00097 -0.01043 0.00675 -0.03787 0.02288 -0.03617 -0.07455 0.00151 -0.08246 -0.00141 -0.00926 0.04409 0.00603 0.11096 -0.05187 -0.00613 0.02888 -0.02291 -0.03770 -0.00807 -0.00575 -0.00313 -0.00668 0.00763 0.00272 0.00199 0.09265 0.00766 -0.04853 -0.00906 0.03524 0.01814 -0.03315 -0.13419 0.24121 0.05644 0.16672 0.02959 -0.03152 0.05920 0.17281 0.22227 0.18042 0.13593 -0.03613 -0.08593 0.32989 0.35394 0.24815 -0.35144 0.03080 0.37944 -0.49932 0.66918 -0.04504 -0.47421 -0.70831 0.35131 -0.02239 1.19653 -0.18335 -0.34890 0.11226 0.79914 -1.16282 -0.91325 0.27346 -0.48520 0.29550 0.07059 -0.34497 0.21007 1.04147 -0.37029 1.33717 -0.94257 -0.41359 0.39648 0.51317 -0.42980 -0.52386 -0.81931 -0.20750 0.54759 -1.23822 -0.92376 0.14306 0.49560 0.93244 -0.55285 -0.19035 -0.41580 2.42002 1.74332 1.00458 1.75919 -0.60203 -0.18111 1.31092 -0.13406 -0.04100 0.04900 -0.18242 0.66288 -0.98910 -0.08909 0.87216 0.60309 -0.48072 0.47630 0.65703 -0.49131 -0.45442 0.59611 0.17836 0.26352 -1.35169 -0.45032 -0.00769 1.71878 -0.61868 -1.86187 1.04240 0.46164 0.43173 0.68732 -0.09585 0.44536 0.21814 0.93610 1.68380 0.24436 -0.49784 3.31471 1.28243 -1.80370 -1.24675 -2.03372 -0.24036 0.00105 0.00467 -0.10433 0.01059 -0.01106 -0.05803 -0.18720 0.21090 -0.05059 -0.02198 -0.16509 -0.04979 0.00365 -0.00437 -0.06524 0.03778 -0.03450 0.01733 -0.04965 -0.02283 0.08592 -0.03388 -0.03635 0.04289 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97465 1.00935 1.09497 0.90791 1.79997 1.78905 1.79973 0.22697 0.22790 0.22734 0.89473 0.75474 0.88752 0.86676 0.64336 0.88127 0.74383 1.22402 0.97465 1.00936 1.09505 0.90768 1.79566 1.79801 1.79508 0.22729 0.22723 0.22769 0.84015 0.86826 0.82849 0.77784 0.82544 0.78749 1.13247 0.85920 0.97235 0.85441 1.30680 1.04146 1.04978 0.42649 0.31195 0.26711 1.15918 0.83109 0.82321 0.67662 0.96968 1.09130 1.03059 0.06681 0.28925 0.18040 1.15971 0.83034 0.88632 0.72275 1.12768 0.92171 0.89612 0.24110 -0.03415 0.11028 1.17415 0.81431 0.74247 0.45040 0.95253 0.85020 0.86603 0.12035 0.03905 0.10981 1.17412 0.81434 0.73184 0.59022 0.88541 0.89926 0.94122 0.11414 0.14897 0.22924 1.17415 0.81436 0.73613 0.56757 0.90348 0.86731 0.94566 0.15504 0.08835 0.22998 1.17425 0.81425 0.73643 0.61531 0.77942 0.93641 0.94981 0.05661 0.15690 0.15456 1.17439 0.81391 0.78794 0.24023 0.90377 0.80669 0.83448 0.13291 0.14897 0.09921 1.17420 0.81434 0.72776 0.67066 0.91784 0.90324 0.91320 0.19887 0.17466 0.19410 1.17430 0.81375 0.76993 0.33579 0.92732 0.88748 0.82394 -0.11746 -0.09833 0.05329 1.17427 0.81397 0.74958 0.51200 0.90380 0.89926 0.86142 0.01262 0.12811 0.21565 1.17426 0.81399 0.74843 0.51298 0.89600 0.91918 0.85148 -0.03805 0.21946 0.18319 1.17434 0.81405 0.76365 0.56594 0.91727 0.82907 0.84441 0.21371 0.03603 0.17197 1.17434 0.81405 0.76379 0.56165 0.90187 0.86068 0.82787 0.17621 0.11982 0.12885 0.52183 0.20216 0.51825 0.22673 0.51603 0.23326 0.51716 0.21961 0.51534 0.24141 0.51841 0.24591 0.51403 0.22729 0.51211 0.23431 0.51856 0.26396 0.51344 0.26048 0.51263 0.21717 0.51244 0.21157 5.4309 1.3827 2.5783 6.1688 -113.1973 -109.7514 -109.4253 4.3533 4.6993 -4.9991 -2.4059 1.0399 1.3660 4.3533 4.6993 -4.9991 197.1183 -22.3266 5.2548 34.4553 -18.0800 -6.9829 34.8117 7.6592 7.0397 -5.1186 -4482.2601 -1331.4583 -952.4907 20.0328 67.8702 6.7264 91.1236 69.3090 107.3642 -965.5458 -895.1789 -392.8571 43.3828 19.6930 20.6570 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 0 247.03649999999988 AuxInfo=1/0/N:11,9,7,8,13,14,12,6,15,16,10,1,2,5,4,3/E:(3,4)(5,6)(9,10)(12,13)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,14.2,16.1/rA:28ClClO1NN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6s7;s4;s3s4;s9;s10;s12;s12;s1s5s13;s2s5s14;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.394571 0.000000 5.457971 6.313153 0.000000 6.446097 5.770780 2.325059 0.000000 2.708043 2.710626 5.004090 5.239265 0.000000 6.813113 5.309127 3.684590 1.457138 5.247635 0.000000 7.622331 6.403969 4.757617 2.594308 6.282743 1.539429 0.000000 6.287342 5.130337 4.433744 2.607458 4.857378 1.532886 1.532102 0.000000 7.682545 7.138160 2.741193 1.493891 6.653863 2.526910 3.207217 3.797844 0.000000 5.283420 5.367818 1.274745 1.388547 4.337702 2.530390 3.722659 3.243742 2.453625 0.000000 7.993611 8.291363 3.174053 2.542321 7.430067 3.501905 3.648689 4.375967 1.543069 3.218463 0.000000 4.095516 4.094753 2.399588 2.518337 2.826364 3.002188 4.218574 3.191110 3.862858 1.516535 4.645763 0.000000 2.784348 4.574225 2.884147 3.687750 2.433373 4.234134 5.228376 4.089157 4.921635 2.504887 5.392940 1.418441 0.000000 4.574792 2.784342 3.596388 3.134404 2.435022 3.093442 4.404916 3.250133 4.533163 2.586262 5.587370 1.417440 2.442208 0.000000 1.819169 3.963040 4.234622 4.880955 1.344373 5.167180 6.135514 4.793838 6.209622 3.789763 6.760092 2.417188 1.407452 2.755806 0.000000 3.956474 1.824026 4.713676 4.506181 1.340369 4.350184 5.507495 4.161412 5.926855 3.839339 6.909838 2.414663 2.750390 1.409314 2.291478 0.000000 7.341634 4.958520 4.285759 2.154121 5.437781 1.098741 2.234400 2.246618 3.027517 3.142639 4.263725 3.454228 4.807101 3.123525 5.594748 4.338667 0.000000 7.815984 7.273693 4.696127 2.795453 6.823619 2.267215 1.092577 2.249921 3.083150 3.870306 3.041763 4.587757 5.437161 5.064283 6.472455 6.193689 3.135830 0.000000 8.542960 6.768918 5.737053 3.474092 7.013811 2.261045 1.093230 2.273219 3.916440 4.681889 4.429568 5.122845 6.198141 5.088254 7.014716 6.132441 2.502152 1.841239 0.000000 6.442287 4.578254 5.280336 3.493203 4.722070 2.257529 2.276066 1.093348 4.729655 4.034948 5.432890 3.654574 4.520168 3.306733 4.935567 3.946442 2.526525 3.153482 2.596910 0.000000 5.517591 5.353344 4.137213 2.813080 4.511504 2.258764 2.252198 1.093349 4.038922 3.075108 4.343550 2.910636 3.469340 3.323865 4.205765 4.108113 3.148904 2.527708 3.154922 1.838325 0.000000 8.533514 7.378334 3.785271 2.101489 7.259220 2.539855 3.010095 3.914111 1.104117 3.322717 2.193896 4.578134 5.763863 4.985758 6.970967 6.385707 2.767003 3.020739 3.429999 4.732712 4.408539 0.000000 7.788438 7.282231 2.497833 2.109975 6.790174 3.321618 4.238099 4.662022 1.104610 2.588757 2.168368 4.024272 5.047547 4.698248 6.335156 6.075115 3.625355 4.180204 4.918694 5.533034 4.865255 1.794504 0.000000 7.325969 8.290186 2.615748 2.804771 7.092689 3.973027 4.262284 4.675764 2.182137 2.985888 1.101949 4.370874 4.863845 5.516952 6.262392 6.753202 4.821429 3.645767 5.178784 5.751672 4.401394 3.102732 2.505761 0.000000 8.157459 8.444711 3.894423 2.850244 7.603138 3.406384 3.089140 3.986476 2.207479 3.688041 1.103966 4.941157 5.651234 5.827954 6.957044 7.098987 4.275453 2.247937 3.834475 5.045813 3.939921 2.556549 3.102919 1.796187 0.000000 8.996304 9.239355 3.951287 3.482058 8.455663 4.409802 4.492409 5.383503 2.179134 4.166982 1.105490 5.645108 6.401383 6.553054 7.783616 7.903306 5.040092 3.856974 5.123976 6.416882 5.420023 2.535199 2.489776 1.787756 1.786671 0.000000 2.936977 5.663922 2.660330 3.928746 3.415486 4.704237 5.559898 4.596164 4.944385 2.695473 5.128139 2.184621 1.091350 3.437119 2.190025 3.840604 5.421538 5.556410 6.602772 5.196635 3.835448 5.904651 5.039097 4.413232 5.416224 6.091554 0.000000 5.663054 2.903878 3.945652 2.979994 3.404202 2.703782 4.101910 3.183434 4.263422 2.860413 5.516094 2.201526 3.447971 1.090341 3.844620 2.174968 2.377992 4.898746 4.614054 3.159664 3.597542 4.496590 4.433554 5.647868 5.764072 6.403885 4.365553 0.000000 0.5559853 0.2552899 0.2017607 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 8256 NPrTT= 40840 LenC2= 7307 LenP2D= 23740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.32D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1529.82579580539 -1529.67058627691 0.155209528478 -1529.97217448902 -0.301588212110 -1529.74379604554 0.228378443486 -1530.16273958248 -0.418943536939 -1530.17611563401 -0.013376051533 -1530.18012460375 -0.004008969744 -1530.18052886511 -0.000404261357 -1530.18062462861 -0.000095763503 -1530.18064224931 -0.000017620694 -1530.18069652467 -0.000054275366 -1530.18069652430 0.000000000377 -1530.18069680434 -0.000000280042 -1530.18069690891 -0.000000104570 -1530.18069700250 -0.000000093597 -1530.18069700413 -0.000000001625 -1530.18069700417 -0.000000000044 -1530.18069700418 -0.000000000006 -1530.18069700421 -0.000000000032 -1530.18069700 19 1.525995324844e+03 -6.212472170737e+03 1.853578813720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216656. IVT= 141406 IEndB= 141406 NGot= 4160749568 MDV= 3958593113 LenX= 3958593113 LenY= 3958552672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13668216e+00 5.44008211e-01 1.01436822e+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 28 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015736339 0.039994534 -0.019633779 -0.025474887 -0.027149160 0.028928382 0.021157316 -0.036928536 -0.044454467 -0.007125705 -0.007847142 -0.001454785 0.005378166 -0.001459378 -0.000605772 -0.015896011 -0.030691784 -0.008530932 0.021330582 0.013627022 0.020557616 -0.016647918 0.030198839 -0.001341206 0.004450024 -0.011596782 -0.005727607 0.010621593 0.026926252 0.037254673 0.007784042 0.000980731 -0.013080762 0.014610426 0.006069263 0.008870470 0.003142543 0.015626126 -0.011972982 -0.000798975 -0.016548383 0.011682804 -0.008702485 -0.025388243 0.017903481 -0.001617472 0.026259269 -0.018975279 -0.005779443 -0.000680262 0.005771187 0.007407797 -0.004784247 -0.005664278 0.000238706 -0.001397477 0.005649294 -0.005942513 0.004801983 0.001973980 0.000271554 0.000756564 -0.006897826 -0.000305451 0.001282298 0.005686884 -0.001111809 -0.005326617 -0.003757308 -0.002231380 -0.001358547 -0.005164215 0.000240831 0.006958466 0.004750380 0.007424509 -0.001116444 -0.001269057 0.002222209 0.003282527 -0.002938515 0.001090091 -0.004490872 0.002439618 0.044454467 0.014800272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1530.20902765176 -1530.20910499905 -0.000077347295 -1530.20910354617 0.000001452883 -1530.20904283427 0.000060711894 -1530.20904201173 0.000000822544 -1530.20904319996 -0.000001188230 -1530.20904338603 -0.000000186067 -1530.20904342650 -0.000000040471 -1530.20904342839 -0.000000001895 -1530.20904342876 -0.000000000362 -1530.20904342880 -0.000000000040 -1530.20904342879 0.000000000008 -1530.20904343 12 1.524716822117e+03 -6.158542137108e+03 1.827449368009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216656. IVT= 141406 IEndB= 141406 NGot= 4160749568 MDV= 3958593113 LenX= 3958593113 LenY= 3958552672 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= 20100 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 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 -100.716508 -100.713941 -18.751096 -14.055978 -14.041445 -10.021106 -10.020550 -10.018826 -9.971562 -9.967953 -9.953005 -9.948400 -9.946561 -9.929794 -9.928475 -9.896406 -9.195459 -9.192900 -7.021316 -7.018816 -7.007750 -7.006841 -7.005195 -7.004200 -0.966064 -0.928934 -0.880773 -0.809811 -0.796220 -0.778812 -0.773231 -0.700266 -0.695410 -0.631752 -0.602872 -0.594842 -0.581022 -0.564761 -0.515603 -0.502653 -0.486144 -0.468559 -0.457707 -0.440241 -0.422915 -0.415113 -0.413578 -0.400751 -0.393847 -0.391093 -0.370039 -0.359780 -0.351763 -0.342871 -0.336174 -0.330729 -0.319222 -0.301140 -0.296370 -0.287819 -0.284555 -0.278209 -0.274094 -0.253802 -0.243801 -0.225919 -0.220146 -0.105543 -0.078975 -0.039283 -0.031078 -0.009065 0.048540 0.052801 0.056174 0.061390 0.061880 0.087998 0.098678 0.103218 0.110889 0.115658 0.132494 0.141314 0.146278 0.159147 0.163026 0.170964 0.179921 0.181913 0.192921 0.210719 0.220546 0.222751 0.231102 0.234573 0.245136 0.250424 0.257239 0.265895 0.274080 0.279680 0.287745 0.293366 0.302008 0.306516 0.320125 0.320392 0.332475 0.341581 0.345518 0.353171 0.372561 0.375696 0.379626 0.387219 0.396520 0.409072 0.418497 0.423700 0.436591 0.438691 0.460425 0.464631 0.470394 0.473772 0.513897 0.523682 0.538027 0.543102 0.568597 0.581995 0.599495 0.617939 0.638199 0.657315 0.664114 0.689483 0.693769 0.705204 0.711035 0.724321 0.741154 0.764550 0.812755 0.826815 0.836931 0.868260 0.881055 0.890592 0.905826 0.916788 0.921921 0.935593 0.957219 0.958291 1.007197 1.033454 1.037484 1.055432 1.074278 1.083701 1.097643 1.108271 1.138467 1.157323 1.173295 1.202203 1.226957 1.252491 1.306876 1.316424 1.354640 1.442874 1.488243 1.690044 5.859960 5.870030 5.886391 5.888718 5.893931 5.903761 8.770811 8.854069 22.266436 22.436481 22.451090 22.479737 22.513470 22.561470 22.576926 22.602291 22.629369 22.647028 22.705959 31.490977 31.493256 41.551635 217.667801 217.764360 137.016827 137.016824 29.117434 22.046224 22.044644 15.956196 15.956499 15.956705 15.959153 15.954088 15.953287 15.953296 15.958941 15.957224 15.956882 15.956947 21.398177 21.398157 20.478923 20.478813 20.497306 20.498134 20.497301 20.498239 2.394930 1.908309 2.017424 2.458156 1.619393 1.722243 2.918667 1.608222 2.137523 1.714249 1.933936 1.625404 1.538733 1.371761 1.393172 1.333012 1.465207 1.159425 1.331490 1.636987 1.766600 1.232049 1.618058 1.366442 1.265676 1.328908 1.756710 1.932686 1.166020 1.372475 1.302848 1.664422 1.153938 1.422940 1.517578 1.457250 2.384543 2.430582 2.166833 2.051360 1.884078 1.972618 2.349336 1.831789 1.644410 2.926670 2.278903 2.710448 1.518748 1.307238 1.666420 1.169118 1.293724 1.604178 1.245617 1.164254 1.461326 1.379396 1.344425 1.552174 0.973988 1.479472 1.086209 1.247231 1.236560 1.259071 1.347628 1.350169 1.562722 1.622925 1.571643 1.572804 1.153329 1.391005 1.605106 1.266510 1.205496 1.850093 1.741869 1.352320 1.930614 1.575338 1.699058 1.525887 1.808736 2.073813 1.757247 1.956956 2.355687 2.073623 1.808634 2.435411 2.673957 2.233592 2.426588 1.893159 2.173543 2.689519 2.438683 1.983359 2.194070 2.320513 2.344339 2.387341 3.169131 2.159328 2.651533 2.661204 2.235897 2.274944 2.178918 2.479070 2.789460 2.808077 3.133153 3.004583 2.660494 2.877628 2.716212 2.389092 2.592492 2.654572 2.694213 2.720432 2.741579 2.745160 2.886478 2.727758 2.693719 2.929663 2.913934 2.837052 2.939714 2.836881 3.033609 3.247329 2.704777 2.957502 2.689200 2.680342 2.804050 3.266741 3.034958 2.854295 2.837471 2.788290 2.957770 3.117852 2.979954 3.868383 3.747624 5.197969 16.518429 16.517285 16.527073 16.519856 16.565453 16.581718 34.843328 34.891548 57.408066 57.422162 57.407749 57.408541 57.408873 57.378272 57.394594 57.380243 57.381850 57.398864 57.384629 80.069047 80.072166 105.843918 561.887939 561.994015 1.524716822117D+03 PT3201.800S Mon May 1 22:07:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O N N C C C C C C C C C C C H H H H H H H H H H H H 0.045925 0.046785 -0.222023 -0.118116 0.138153 -0.119321 -0.528759 -0.482043 -0.373934 0.057498 -0.688882 0.429990 -0.270685 -0.280926 -0.330440 -0.329131 0.276008 0.255023 0.250707 0.263231 0.243245 0.235681 0.258686 0.253580 0.217482 0.226076 0.270201 0.275991 0.00000 -10.02111 -10.02055 -10.01883 -9.97156 -9.96795 -9.95301 -9.94840 -9.94656 -9.92979 -9.92848 -9.89641 -9.19546 -9.19290 -7.02132 -7.01882 -7.00775 -7.00684 -7.00519 -7.00420 -0.96606 -0.92893 -0.88077 -0.80981 -0.79622 -0.77881 -0.77323 -0.70027 -0.69541 -0.63175 -0.60287 -0.59484 -0.58102 -0.56476 -0.51560 -0.50265 -0.48614 -0.46856 -0.45771 -0.44024 -0.42291 -0.41511 -0.41358 -0.40075 -0.39385 -0.39109 -0.37004 -0.35978 -0.35176 -0.34287 -0.33617 -0.33073 -0.31922 -0.30114 -0.29637 -0.28782 -0.28456 -0.27821 -0.27409 -0.25380 -0.24380 -0.22592 -0.22015 -0.10554 -0.07897 -0.03928 -0.03108 -0.00906 0.04854 0.05280 0.05617 0.06139 0.06188 0.08800 0.09868 0.10322 0.11089 0.11566 0.13249 0.14131 0.14628 0.15915 0.16303 0.17096 0.17992 0.18191 0.19292 0.21072 0.22055 0.22275 0.23110 0.23457 0.24514 0.25042 0.25724 0.26589 0.27408 0.27968 0.28774 0.29337 0.30201 0.30652 0.32013 0.32039 0.33248 0.34158 0.34552 0.35317 0.37256 0.37570 0.37963 0.38722 0.39652 0.40907 0.41850 0.42370 0.43659 0.43869 0.46043 0.46463 0.47039 0.47377 0.51390 0.52368 0.53803 0.54310 0.56860 0.58200 0.59950 0.61794 0.63820 0.65731 0.66411 0.68948 0.69377 0.70520 0.71104 0.72432 0.74115 0.76455 0.81276 0.82681 0.83693 0.86826 0.88106 0.89059 0.90583 0.91679 0.92192 0.93559 0.95722 0.95829 1.00720 1.03345 1.03748 1.05543 1.07428 1.08370 1.09764 1.10827 1.13847 1.15732 1.17329 1.20220 1.22696 1.25249 1.30688 1.31642 1.35464 1.44287 1.48824 1.69004 5.85996 5.87003 5.88639 5.88872 5.89393 5.90376 8.77081 8.85407 22.26644 22.43648 22.45109 22.47974 22.51347 22.56147 22.57693 22.60229 22.62937 22.64703 22.70596 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-0.63394 -0.29037 1.04505 0.35469 -0.00517 -1.32900 0.44734 -0.27983 -1.03049 1.04779 1.07545 -1.91933 -1.84324 -1.13108 1.25033 -0.44073 -1.71104 0.44377 -0.23149 -0.11620 -0.35444 0.22228 -1.47215 0.94177 1.28048 0.44102 1.43519 0.60515 0.25512 -0.41438 0.16680 -0.27912 0.05176 0.03167 -0.44198 1.05637 -0.13208 0.94316 -1.53784 -0.75689 0.54473 -0.96222 -1.59395 0.24246 -0.15876 -0.39058 0.10685 0.50759 -0.27648 1.16771 0.79450 -1.50421 2.92552 2.29225 -2.61599 2.15615 0.09298 -0.00833 -0.00968 -0.14177 0.04452 -0.01745 0.05210 -0.15581 -0.25203 -0.01767 -0.01504 -0.17950 -0.05393 -0.02518 -0.02541 -0.03676 -0.03679 0.00909 0.00625 -0.07648 0.09568 0.02210 0.01972 -0.03042 -0.05134 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74385 1.22399 0.97494 1.00985 1.09510 0.91556 1.79724 1.79662 1.79330 0.22758 0.22807 0.22800 0.85509 0.84209 0.80328 0.84212 0.85688 0.77046 0.74385 1.22399 0.97494 1.00985 1.09401 0.91791 1.79858 1.80030 1.78830 0.22751 0.22778 0.22850 0.87167 0.88900 0.73831 0.87123 0.92615 0.68412 1.13253 0.85917 0.97206 0.87633 1.29670 1.03664 1.03749 0.43211 0.37602 0.24656 1.15921 0.83106 0.82190 0.70044 0.97375 1.12673 0.97488 0.10437 0.35869 0.08235 1.15963 0.83044 0.88187 0.71120 1.15487 0.89308 0.91573 0.23939 0.15350 -0.11284 1.17423 0.81439 0.73481 0.49579 0.94790 0.86202 0.81882 0.14510 0.08697 0.09427 1.17423 0.81435 0.73260 0.61721 0.85753 0.87169 0.94808 0.09614 0.15005 0.23156 1.17424 0.81437 0.73487 0.60191 0.86704 0.85493 0.95372 0.10079 0.11855 0.24248 1.17434 0.81426 0.73753 0.62173 0.77628 0.90746 0.94254 0.06039 0.14929 0.13223 1.17449 0.81399 0.78527 0.27302 0.88361 0.77175 0.84691 0.09966 0.17869 0.05750 1.17424 0.81437 0.72578 0.68615 0.90520 0.89282 0.91288 0.18715 0.17428 0.19974 1.17443 0.81387 0.76441 0.41185 0.89955 0.79100 0.89064 -0.06892 0.11949 -0.13699 1.17435 0.81399 0.75295 0.55226 0.88821 0.80754 0.92611 -0.04991 0.18167 0.19050 1.17434 0.81399 0.75248 0.52275 0.89519 0.82724 0.90578 -0.08272 0.22529 0.14750 1.17444 0.81413 0.75539 0.61186 0.88721 0.81411 0.83075 0.17829 0.16239 0.07678 1.17443 0.81409 0.75226 0.63913 0.89235 0.83001 0.80853 0.19195 0.19079 0.03251 0.51687 0.22358 0.51200 0.25020 0.51256 0.23736 0.51176 0.23659 0.51074 0.23582 0.51558 0.26928 0.51048 0.24495 0.50747 0.22592 0.51260 0.28222 0.50870 0.27163 0.50510 0.20258 0.51141 0.22428 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O N N C C C C C C C C C C C H H H H H H H H H H H H -0.004026 -0.015993 -0.265609 -0.133386 0.173127 -0.174298 -0.493447 -0.462902 -0.316044 0.115114 -0.672631 0.340674 -0.237677 -0.181847 -0.305335 -0.326060 0.259556 0.237808 0.250080 0.251654 0.253445 0.215136 0.244564 0.266613 0.205178 0.219677 0.292324 0.264307 0.00000 2.21777604e+00 1.63340499e-01 1.27662970e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6370 0.4152 3.2449 6.5175 -115.7947 -108.4550 -111.2640 2.3994 5.6077 -2.9886 -3.9568 3.3829 0.5739 2.3994 5.6077 -2.9886 207.6384 -55.0528 40.1841 40.7522 -31.1177 8.2020 40.4989 -7.7456 8.4932 -6.6757 -4737.5931 -721.2069 -1728.3113 188.9042 -95.7191 169.1646 127.7826 -51.4712 110.8828 -887.6558 -1071.0307 -416.9416 62.4452 -34.4667 69.3526 0 -1530.2090434 5.044E-9 3.141E-5 -2.9417612,2.5150925,0.4266686,1.7839191,4.1691825,-2.2219313 C01 [X(C11H12Cl2N2O1)] 2.217776 0.1633405 1.2766297 @ 0.000029845 -0.000034935 0.000050775 0.000022797 0.000024241 -0.000033574 -0.000000846 -0.000039654 0.000014253 -0.000013689 0.000036894 0.000075526 -0.000029695 0.000007957 -0.000012501 0.000003023 -0.000127446 0.000033907 0.000028892 0.000039967 -0.000006150 -0.000016688 0.000034297 0.000024959 -0.000029638 -0.000019880 -0.000014472 -0.000025903 0.000029621 -0.000070582 0.000033945 0.000033947 -0.000030506 -0.000023339 0.000045724 -0.000075048 0.000040404 -0.000030001 0.000036999 0.000009283 -0.000022302 0.000021720 -0.000041996 0.000075218 -0.000038156 -0.000024585 -0.000058962 0.000043154 0.000009117 -0.000009348 -0.000046902 0.000002633 -0.000000997 -0.000002767 0.000013130 -0.000002439 0.000002842 -0.000005979 0.000005795 0.000001768 -0.000000325 -0.000003275 -0.000004350 0.000006581 0.000010974 -0.000009400 0.000014477 -0.000002067 0.000007290 -0.000004077 -0.000006740 0.000012039 0.000015766 -0.000002277 0.000023204 -0.000007352 0.000002610 -0.000009372 -0.000002332 0.000005080 0.000010287 -0.000003449 0.000007995 -0.000004942 247.03649999999988 AuxInfo=1/0/N:11,9,7,8,13,14,12,6,15,16,10,1,2,5,4,3/E:(3,4)(5,6)(9,10)(12,13)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,14.2,16.1/rA:28ClClO1NN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6s7;s4;s3s4;s9;s10;s12;s12;s1s5s13;s2s5s14;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000030125 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.03649999999988 0 1 AuxInfo=1/0/N:11,9,7,8,13,14,12,6,15,16,10,1,2,5,4,3/E:(3,4)(5,6)(9,10)(12,13)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,14.2,16.1/rA:28ClClO1NN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6s7;s4;s3s4;s9;s10;s12;s12;s1s5s13;s2s5s14;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22691.inp" -scrdir="/scratch/" chk=000030125-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 16 14 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 34.9688527 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 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 3 0 2 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 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| 0.000176 0.000055 0.058537 0.021832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.120070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1276.1668674386 200 456 200 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03649999999988 AuxInfo=1/0/N:11,9,7,8,13,14,12,6,15,16,10,1,2,5,4,3/E:(3,4)(5,6)(9,10)(12,13)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,14.2,16.1/rA:28ClClO1NN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6s7;s4;s3s4;s9;s10;s12;s12;s1s5s13;s2s5s14;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.394572 0.000000 5.457971 6.313154 0.000000 6.446097 5.770780 2.325059 0.000000 2.708044 2.710626 5.004091 5.239265 0.000000 6.813113 5.309127 3.684590 1.457138 5.247635 0.000000 7.622330 6.403969 4.757617 2.594308 6.282743 1.539429 0.000000 6.287342 5.130337 4.433745 2.607458 4.857379 1.532886 1.532102 0.000000 7.682545 7.138160 2.741192 1.493891 6.653863 2.526909 3.207217 3.797844 0.000000 5.283420 5.367817 1.274746 1.388547 4.337702 2.530389 3.722659 3.243742 2.453624 0.000000 7.993610 8.291363 3.174053 2.542321 7.430067 3.501904 3.648688 4.375967 1.543069 3.218463 0.000000 4.095516 4.094753 2.399589 2.518337 2.826364 3.002188 4.218575 3.191110 3.862858 1.516536 4.645763 0.000000 2.784347 4.574225 2.884148 3.687750 2.433374 4.234135 5.228376 4.089158 4.921635 2.504888 5.392940 1.418441 0.000000 4.574792 2.784342 3.596388 3.134405 2.435023 3.093442 4.404915 3.250133 4.533163 2.586262 5.587370 1.417440 2.442209 0.000000 1.819169 3.963040 4.234623 4.880955 1.344373 5.167180 6.135514 4.793839 6.209622 3.789764 6.760092 2.417188 1.407451 2.755806 0.000000 3.956474 1.824026 4.713677 4.506182 1.340369 4.350184 5.507495 4.161412 5.926855 3.839339 6.909838 2.414663 2.750391 1.409315 2.291478 0.000000 7.341634 4.958520 4.285760 2.154121 5.437781 1.098741 2.234400 2.246617 3.027517 3.142639 4.263725 3.454229 4.807101 3.123525 5.594748 4.338667 0.000000 7.815984 7.273693 4.696128 2.795453 6.823620 2.267215 1.092577 2.249921 3.083150 3.870307 3.041763 4.587757 5.437162 5.064283 6.472455 6.193689 3.135829 0.000000 8.542960 6.768917 5.737053 3.474092 7.013811 2.261045 1.093230 2.273219 3.916440 4.681889 4.429568 5.122845 6.198141 5.088253 7.014716 6.132441 2.502151 1.841239 0.000000 6.442286 4.578254 5.280336 3.493203 4.722070 2.257530 2.276066 1.093348 4.729655 4.034947 5.432890 3.654575 4.520168 3.306733 4.935566 3.946441 2.526525 3.153481 2.596910 0.000000 5.517591 5.353344 4.137213 2.813080 4.511504 2.258765 2.252198 1.093350 4.038922 3.075108 4.343550 2.910636 3.469340 3.323865 4.205765 4.108113 3.148903 2.527708 3.154922 1.838325 0.000000 8.533514 7.378334 3.785271 2.101488 7.259220 2.539854 3.010095 3.914110 1.104117 3.322716 2.193896 4.578134 5.763863 4.985758 6.970967 6.385707 2.767003 3.020739 3.429999 4.732712 4.408538 0.000000 7.788438 7.282231 2.497832 2.109974 6.790174 3.321617 4.238099 4.662022 1.104609 2.588756 2.168367 4.024271 5.047547 4.698247 6.335156 6.075115 3.625355 4.180204 4.918694 5.533034 4.865254 1.794504 0.000000 7.325969 8.290186 2.615747 2.804772 7.092690 3.973027 4.262284 4.675765 2.182138 2.985888 1.101950 4.370875 4.863845 5.516952 6.262393 6.753202 4.821429 3.645768 5.178784 5.751673 4.401394 3.102732 2.505761 0.000000 8.157459 8.444710 3.894422 2.850244 7.603139 3.406383 3.089139 3.986476 2.207479 3.688041 1.103966 4.941157 5.651234 5.827954 6.957044 7.098987 4.275452 2.247937 3.834475 5.045812 3.939921 2.556549 3.102918 1.796187 0.000000 8.996303 9.239355 3.951287 3.482058 8.455663 4.409802 4.492409 5.383503 2.179135 4.166982 1.105490 5.645108 6.401383 6.553054 7.783616 7.903307 5.040092 3.856974 5.123976 6.416882 5.420022 2.535199 2.489776 1.787756 1.786671 0.000000 2.936976 5.663922 2.660331 3.928746 3.415486 4.704237 5.559898 4.596164 4.944385 2.695473 5.128139 2.184621 1.091349 3.437119 2.190025 3.840605 5.421538 5.556410 6.602771 5.196634 3.835448 5.904651 5.039096 4.413233 5.416224 6.091554 0.000000 5.663055 2.903878 3.945652 2.979994 3.404202 2.703782 4.101910 3.183434 4.263422 2.860412 5.516094 2.201527 3.447972 1.090341 3.844621 2.174968 2.377992 4.898746 4.614054 3.159664 3.597542 4.496589 4.433554 5.647868 5.764072 6.403885 4.365553 0.000000 C11H12Cl2N2O 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 0 247.03649999999988 AuxInfo=1/0/N:11,9,7,8,13,14,12,6,15,16,10,1,2,5,4,3/E:(3,4)(5,6)(9,10)(12,13)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,14.2,16.1/rA:28ClClO1NN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6s7;s4;s3s4;s9;s10;s12;s12;s1s5s13;s2s5s14;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5559851 0.2552899 0.2017607 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= 8256 NPrTT= 40840 LenC2= 7307 LenP2D= 23740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.32D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1529.87781336007 -1529.15811817251 0.719695187566 -1529.89069011133 -0.732571938825 -1530.12276553911 -0.232075427776 -1530.17383763196 -0.051072092851 -1530.20599089024 -0.032153258277 -1530.20836361139 -0.002372721150 -1530.20894481697 -0.000581205585 -1530.20902078438 -0.000075967405 -1530.20902675414 -0.000005969763 -1530.20900602443 0.000020729707 -1530.20899949309 0.000006531342 -1530.20900697055 -0.000007477456 -1530.20900701642 -0.000000045876 -1530.20900717640 -0.000000159979 -1530.20900719564 -0.000000019243 -1530.20900719650 -0.000000000859 -1530.20900719659 -0.000000000084 -1530.20900719664 -0.000000000048 -1530.20900720 19 1.524716938415e+03 -6.158542315304e+03 1.827449502254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216984. IVT= 141734 IEndB= 141734 NGot= 4160749568 MDV= 3958592785 LenX= 3958592785 LenY= 3958552344 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083688. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 3.52D+02 9.56D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 1.35D+02 2.59D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 8.07D-01 1.72D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 1.00D-03 4.36D-03. 63 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 2.20D-07 3.90D-05. 9 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 2.34D-11 5.26D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 3.26D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.550 -2.581 172.374 8.283 -4.743 98.988 312.154 -8.219 357.694 25.710 -10.367 167.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1229.300S Mon May 1 22:10:56 2017 -100.71651 -100.71395 -18.75109 -14.05598 -14.04143 -10.02111 -10.02054 -10.01882 -9.97155 -9.96795 -9.95300 -9.94840 -9.94656 -9.92979 -9.92846 -9.89641 -9.19546 -9.19291 -7.02132 -7.01882 -7.00775 -7.00684 -7.00520 -7.00420 -0.96606 -0.92893 -0.88077 -0.80981 -0.79622 -0.77881 -0.77323 -0.70027 -0.69541 -0.63175 -0.60287 -0.59484 -0.58102 -0.56476 -0.51560 -0.50265 -0.48614 -0.46856 -0.45770 -0.44024 -0.42291 -0.41511 -0.41358 -0.40075 -0.39385 -0.39109 -0.37004 -0.35978 -0.35176 -0.34287 -0.33617 -0.33073 -0.31922 -0.30113 -0.29637 -0.28782 -0.28455 -0.27821 -0.27410 -0.25380 -0.24380 -0.22592 -0.22014 -0.10554 -0.07897 -0.03928 -0.03108 -0.00906 0.04854 0.05282 0.05619 0.06140 0.06188 0.08801 0.09869 0.10321 0.11089 0.11566 0.13250 0.14132 0.14628 0.15915 0.16304 0.17097 0.17992 0.18192 0.19293 0.21073 0.22059 0.22275 0.23112 0.23457 0.24515 0.25044 0.25725 0.26598 0.27407 0.27969 0.28775 0.29336 0.30200 0.30652 0.32012 0.32041 0.33251 0.34157 0.34549 0.35321 0.37260 0.37572 0.37963 0.38723 0.39655 0.40908 0.41850 0.42364 0.43661 0.43868 0.46043 0.46464 0.47040 0.47378 0.51393 0.52373 0.53805 0.54308 0.56856 0.58199 0.59949 0.61795 0.63819 0.65733 0.66413 0.68949 0.69375 0.70522 0.71105 0.72435 0.74116 0.76452 0.81276 0.82680 0.83695 0.86825 0.88108 0.89061 0.90583 0.91679 0.92193 0.93559 0.95721 0.95829 1.00721 1.03346 1.03751 1.05543 1.07428 1.08369 1.09765 1.10828 1.13846 1.15728 1.17332 1.20219 1.22696 1.25250 1.30688 1.31641 1.35465 1.44290 1.48825 1.69007 5.85995 5.87002 5.88639 5.88872 5.89392 5.90375 8.77081 8.85406 22.26644 22.43649 22.45110 22.47974 22.51347 22.56148 22.57693 22.60230 22.62937 22.64703 22.70596 31.49099 31.49325 41.55164 217.66780 217.76436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O N N C C C C C C C C C C C H H H H H H H H H H H H -0.004044 -0.015912 -0.265564 -0.133481 0.173016 -0.174100 -0.493449 -0.462883 -0.316024 0.115078 -0.672669 0.340653 -0.237738 -0.181844 -0.305224 -0.326044 0.259517 0.237774 0.250082 0.251647 0.253405 0.215117 0.244601 0.266633 0.205192 0.219680 0.292323 0.264258 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 Cl Cl O N N C C C C C C C C C C C -0.004044 -0.015912 -0.265564 -0.133481 0.173016 0.085417 -0.005593 0.042168 0.143694 0.115078 0.018836 0.340653 0.054585 0.082414 -0.305224 -0.326044 0.00000 -2.27112161e+00 1.01803594e+00 6.16879995e-01 1.92550092e+02 -2.58053588e+00 1.72374236e+02 8.28347481e+00 -4.74260543e+00 9.89880129e+01 -8.1984 -7.5198 -3.9283 -0.0011 -0.0008 0.0017 21.5848 42.6011 56.2574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4877 42.5740 56.2413 80.2205 109.3928 130.7335 148.4350 164.8658 172.3471 177.2498 204.3536 219.3897 267.0667 290.8147 340.1823 369.9642 379.0551 408.9643 430.5486 447.0093 485.8892 564.1863 584.3368 615.9014 706.3995 717.9958 733.6896 767.5329 773.7690 779.5445 827.7823 867.1132 871.8898 890.7368 904.8949 934.8907 953.9549 995.9346 1046.2574 1059.6375 1073.4056 1086.0891 1096.8166 1110.4174 1124.9742 1162.8038 1166.6120 1179.9974 1199.0179 1254.7279 1293.9668 1319.9660 1341.5803 1356.7062 1366.3716 1373.3806 1385.2478 1408.9650 1436.6640 1448.6687 1462.6926 1470.9431 1489.0506 1528.6008 1555.8639 1564.6734 2993.7448 3013.9755 3071.2945 3073.0915 3088.0635 3107.3226 3113.0224 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