Gaussian 09 GINC-KIMIK2078 CBGUSER 000297712 EM64L-G09RevD.01 21-Apr-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 285.0612999999998 0 1 AuxInfo=1/0/N:15,14,13,11,9,10,12,19,17,7,18,6,8,16,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;s3s6;s7;s6;s7;s8;s9s12;s10;s11s14;s3s4s5;s5;s1s17;s2s18;s9;s10;s11;s12;s13;s14;s15;s17;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13779.inp" -scrdir="/scratch/" chk=000297712.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 000297712 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 35 16 16 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 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 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 17 17 17 18 19 18 19 8 16 16 16 17 29 7 8 10 9 11 12 13 20 14 21 15 22 13 23 24 15 25 26 18 27 28 19 30 1.7202 1.7097 1.4028 1.396 1.2072 1.4017 1.4815 1.0248 1.4195 1.4389 1.4271 1.433 1.4306 1.3707 1.3718 1.0884 1.3734 1.0906 1.3735 1.0889 1.4247 1.0927 1.0906 1.4246 1.0884 1.0897 1.5038 1.1211 1.1197 1.335 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 16 17 7 7 8 6 6 9 3 3 6 7 7 13 6 6 14 7 7 15 8 8 13 9 9 12 10 10 15 11 11 14 3 3 4 5 5 5 18 18 27 1 1 17 2 2 18 3 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 17 17 17 18 18 18 19 19 19 16 17 29 29 8 10 10 9 11 11 6 12 12 13 20 20 14 21 21 15 22 22 13 23 23 12 24 24 15 25 25 14 26 26 4 5 5 18 27 28 27 28 28 17 19 19 18 30 30 122.4605 117.3886 118.1523 115.8443 117.0776 119.8371 123.0853 119.6484 118.6456 121.706 111.2891 125.5004 123.203 120.6611 118.4796 120.8592 120.1994 118.3092 121.4914 120.484 118.6038 120.9121 118.331 122.1867 119.4803 121.0786 120.9144 118.0069 120.2316 120.9075 118.8608 120.6022 120.7335 118.6644 126.0243 106.2602 127.6347 111.7642 109.3336 107.6282 111.1605 110.4571 106.2881 113.7282 121.5682 124.6978 121.844 114.2714 123.8839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 17 17 29 29 16 16 16 29 29 29 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 3 3 6 6 7 7 20 20 6 6 21 21 7 7 22 22 8 8 23 23 10 10 25 25 5 5 27 27 28 28 1 1 17 17 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 8 8 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 18 18 18 18 18 18 19 19 19 19 6 12 4 5 3 4 3 4 18 27 28 18 27 28 9 11 9 11 3 12 3 12 14 21 14 21 13 20 13 20 15 22 15 22 13 23 13 23 12 24 12 24 15 25 15 25 14 26 14 26 9 24 9 24 11 26 11 26 1 19 1 19 1 19 2 30 2 30 -174.3041 6.6728 9.2831 -167.6437 -160.085 23.0536 -13.5646 169.574 87.0697 -36.4343 -151.4813 -60.2173 176.2788 61.2318 -0.0863 179.9654 179.8954 -0.0529 -178.8693 0.1802 1.1496 -179.8008 0.021 -179.9444 -179.9985 0.0361 -0.0441 -179.9775 179.9025 -0.0309 0.0422 -179.9766 -179.9048 0.0763 178.7766 -1.7393 -0.1356 179.3486 0.0934 -179.8854 -179.9748 0.0464 0.0226 -179.953 179.9868 0.0112 0.0006 179.9819 -179.9801 0.0012 -0.0052 179.9743 -179.5036 0.4758 -0.0338 179.9846 179.9424 -0.0393 70.4958 -108.6368 -167.0386 13.8288 -49.3035 131.5638 1.2273 -178.4507 -179.7046 0.6174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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= 10440 NPrTT= 52433 LenC2= 8711 LenP2D= 27610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.09D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00488 0.00765 0.01252 0.01554 0.01682 0.01696 0.01711 0.01726 0.01738 0.01904 0.01928 0.01956 0.01980 0.02065 0.02080 0.02100 0.02101 0.02144 0.02189 0.02252 0.02273 0.02961 0.03021 0.04868 0.06381 0.07045 0.10031 0.13414 0.14919 0.15922 0.15978 0.16000 0.16000 0.16000 0.16004 0.16014 0.16464 0.21667 0.21992 0.22070 0.22211 0.22333 0.22453 0.22837 0.23571 0.24552 0.24904 0.24926 0.25129 0.25290 0.27262 0.29134 0.31581 0.31819 0.32264 0.34143 0.34350 0.34426 0.34534 0.34747 0.34775 0.34870 0.34957 0.34998 0.35107 0.37027 0.38633 0.39158 0.39575 0.40752 0.41311 0.41936 0.42944 0.43593 0.45698 0.47025 0.48300 0.48572 0.49847 0.50249 0.60196 0.64869 0.94832 RFO step: Lambda=-2.06839111D-08. 1 2 3 0.00118846 0.00000187 0.00000000 0.00000053 0.00000004 0.00000004 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 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 D62 D63 D64 D65 D66 D67 D68 3.44253 3.39363 2.69665 2.67134 2.37104 2.60720 2.77230 1.92819 2.73788 2.72174 2.70823 2.71039 2.71064 2.63950 2.63462 2.07088 2.64030 2.06549 2.63828 2.07208 2.70250 2.05985 2.06953 2.70351 2.07020 2.07010 2.87075 2.08487 2.08694 2.55136 2.06429 2.17585 2.09992 2.07036 2.10165 2.05678 2.08054 2.14587 2.08660 2.07224 2.12434 1.97321 2.17867 2.13124 2.09989 2.07772 2.10557 2.10433 2.07350 2.10535 2.11189 2.06939 2.10190 2.07478 2.10268 2.10569 2.11708 2.09915 2.06695 2.10212 2.09372 2.08735 2.09525 2.09876 2.08917 2.21953 1.87632 2.18727 1.97952 1.87872 1.90121 1.89960 1.91118 1.89158 1.99134 2.13002 2.16164 2.18613 1.97765 2.11917 -3.06401 0.08977 0.02111 -3.10905 -3.06499 0.08777 -0.08335 3.06941 1.58476 -0.51775 -2.56528 -1.39400 2.78668 0.73915 -0.00067 3.14148 3.14004 -0.00099 -3.12887 0.00091 0.01363 -3.13977 0.00021 -3.13953 3.14088 0.00114 -0.00044 -3.14116 3.14058 -0.00014 0.00095 -3.14143 -3.14007 0.00073 3.12833 -0.02155 -0.00002 3.13328 0.00138 -3.13997 -3.14111 0.00073 0.00065 -3.14008 3.14035 -0.00038 -0.00011 3.14087 -3.14090 0.00008 -0.00114 3.14021 -3.13444 0.00691 -0.00071 3.14150 3.14003 -0.00095 1.23880 -1.88239 -2.95374 0.20826 -0.88880 2.27320 0.01456 -3.10225 3.13418 0.01737 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00008 -0.00003 0.00010 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00007 -0.00002 -0.00003 0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00006 0.00006 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00010 -0.00017 0.00008 0.00001 0.00010 0.00008 0.00010 0.00002 -0.00012 -0.00006 0.00001 0.00005 -0.00116 -0.00120 0.00068 0.00039 0.00003 -0.00025 -0.00001 -0.00030 0.00053 0.00070 0.00066 0.00059 0.00076 0.00071 -0.00002 0.00000 0.00003 0.00004 -0.00005 -0.00001 -0.00009 -0.00005 -0.00004 -0.00003 0.00001 0.00002 0.00006 0.00001 0.00004 0.00000 -0.00002 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0.00035 0.00037 -0.00002 0.00000 0.00022 0.00024 -0.00001 -0.00005 -0.00007 -0.00025 -0.00029 -0.00031 0.00008 0.00000 0.00001 -0.00007 -0.00025 0.00005 -0.00018 0.00012 0.00007 0.00005 0.00000 -0.00002 -0.00017 -0.00005 -0.00008 0.00003 0.00002 0.00004 -0.00006 -0.00005 0.00025 0.00028 -0.00009 -0.00006 0.00013 0.00008 0.00001 -0.00004 -0.00002 -0.00004 0.00000 -0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00005 -0.00004 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00018 0.00048 0.00026 0.00056 0.00029 0.00059 -0.00009 0.00009 -0.00041 -0.00023 -0.00002 0.00003 0.00002 -0.00005 0.00008 -0.00005 0.00008 0.00000 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00009 -0.00002 0.00000 0.00005 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00006 0.00004 0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00005 0.00002 0.00001 -0.00003 -0.00002 -0.00004 0.00006 0.00001 -0.00004 0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00004 0.00004 -0.00003 0.00008 -0.00004 -0.00015 -0.00009 0.00001 0.00003 0.00012 0.00009 0.00008 -0.00002 -0.00007 -0.00007 -0.00004 0.00010 -0.00203 -0.00238 0.00103 0.00075 0.00002 -0.00025 0.00021 -0.00006 0.00053 0.00065 0.00059 0.00034 0.00046 0.00040 0.00006 0.00000 0.00004 -0.00002 -0.00030 0.00005 -0.00027 0.00007 0.00003 0.00002 0.00001 -0.00001 -0.00010 -0.00004 -0.00004 0.00002 0.00000 0.00002 -0.00006 -0.00004 0.00028 0.00034 -0.00010 -0.00005 0.00005 0.00004 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00006 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00145 0.00208 0.00126 0.00189 0.00145 0.00208 -0.00008 -0.00007 -0.00076 -0.00074 3.44251 3.39366 2.69667 2.67129 2.37111 2.60715 2.77238 1.92819 2.73791 2.72172 2.70822 2.71036 2.71063 2.63951 2.63462 2.07088 2.64029 2.06549 2.63827 2.07207 2.70247 2.05984 2.06953 2.70348 2.07020 2.07010 2.87074 2.08489 2.08691 2.55136 2.06429 2.17594 2.09990 2.07036 2.10170 2.05677 2.08051 2.14590 2.08659 2.07224 2.12436 1.97315 2.17871 2.13126 2.09990 2.07774 2.10555 2.10436 2.07352 2.10531 2.11191 2.06940 2.10187 2.07476 2.10264 2.10575 2.11709 2.09912 2.06698 2.10211 2.09368 2.08740 2.09524 2.09873 2.08921 2.21950 1.87640 2.18723 1.97937 1.87862 1.90122 1.89963 1.91131 1.89167 1.99141 2.13000 2.16158 2.18607 1.97761 2.11927 -3.06603 0.08739 0.02214 -3.10830 -3.06497 0.08752 -0.08314 3.06935 1.58528 -0.51710 -2.56469 -1.39366 2.78714 0.73955 -0.00062 3.14147 3.14008 -0.00102 -3.12917 0.00096 0.01336 -3.13970 0.00024 -3.13951 3.14089 0.00113 -0.00054 -3.14120 3.14054 -0.00012 0.00095 -3.14141 -3.14013 0.00069 3.12861 -0.02121 -0.00013 3.13324 0.00142 -3.13993 -3.14112 0.00070 0.00063 -3.14011 3.14035 -0.00039 -0.00009 3.14088 -3.14090 0.00007 -0.00109 3.14027 -3.13444 0.00692 -0.00072 3.14149 3.14003 -0.00094 1.24025 -1.88031 -2.95248 0.21014 -0.88735 2.27528 0.01448 -3.10231 3.13342 0.01663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.006105 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.429929e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 17 17 17 18 19 18 19 8 16 16 16 17 29 7 8 10 9 11 12 13 20 14 21 15 22 13 23 24 15 25 26 18 27 28 19 30 1.8217 1.7958 1.427 1.4136 1.2547 1.3797 1.467 1.0204 1.4488 1.4403 1.4331 1.4343 1.4344 1.3968 1.3942 1.0959 1.3972 1.093 1.3961 1.0965 1.4301 1.09 1.0951 1.4306 1.0955 1.0955 1.5191 1.1033 1.1044 1.3501 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 16 17 7 7 8 6 6 9 3 3 6 7 7 13 6 6 14 7 7 15 8 8 13 9 9 12 10 10 15 11 11 14 3 3 4 5 5 5 18 18 27 1 1 17 2 2 18 3 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 17 17 17 18 18 18 19 19 19 16 17 29 29 8 10 10 9 11 11 6 12 12 13 20 20 14 21 21 15 22 22 13 23 23 12 24 24 15 25 25 14 26 26 4 5 5 18 27 28 27 28 28 17 19 19 18 30 30 124.6671 120.3168 118.6228 120.4156 117.8447 119.206 122.9493 119.5534 118.7308 121.7158 113.0564 124.8286 122.1112 120.3149 119.0446 120.6404 120.5693 118.8027 120.6279 121.0023 118.5675 120.4301 118.8761 120.4749 120.6473 121.2996 120.2726 118.4278 120.4424 119.961 119.5965 120.0491 120.2503 119.7006 127.1697 107.5055 125.3213 113.4183 107.6426 108.931 108.8389 109.5028 108.3796 114.0952 122.041 123.8531 125.2562 113.3109 121.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 8 8 17 17 29 29 16 16 16 29 29 29 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 3 3 6 6 7 7 20 20 6 6 21 21 7 7 22 22 8 8 23 23 10 10 25 25 5 5 27 27 28 28 1 1 17 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 8 8 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 18 18 18 18 18 18 19 19 19 6 12 4 5 3 4 3 4 18 27 28 18 27 28 9 11 9 11 3 12 3 12 14 21 14 21 13 20 13 20 15 22 15 22 13 23 13 23 12 24 12 24 15 25 15 25 14 26 14 26 9 24 9 24 11 26 11 26 1 19 1 19 1 19 2 30 2 -175.5546 5.1437 1.2096 -178.1354 -175.6108 5.0289 -4.7753 175.8643 90.7999 -29.665 -146.9796 -79.8702 159.6648 42.3502 -0.0386 179.9933 179.9111 -0.057 -179.2712 0.0521 0.7811 -179.8956 0.0119 -179.8818 179.959 0.0652 -0.0252 -179.9751 179.9419 -0.008 0.0545 -179.9906 -179.9128 0.042 179.2401 -1.2346 -0.0014 179.524 0.0788 -179.9071 -179.9721 0.042 0.0371 -179.9136 179.9289 -0.0217 -0.0063 179.9585 -179.9604 0.0045 -0.0656 179.9205 -179.5901 0.396 -0.0404 179.9946 179.9104 -0.0546 70.9778 -107.853 -169.2367 11.9324 -50.9244 130.2447 0.8343 -177.7456 179.5753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.0612999999998 AuxInfo=1/0/N:15,14,13,11,9,10,12,19,17,7,18,6,8,16,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;s3s6;s7;s6;s7;s8;s9s12;s10;s11s14;s3s4s5;s5;s1s17;s2s18;s9;s10;s11;s12;s13;s14;s15;s17;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.137829 0.000000 4.812524 6.036577 0.000000 4.971553 5.335054 2.321303 0.000000 3.234677 4.925979 2.238162 2.342717 0.000000 6.761856 7.841649 2.346065 4.265393 4.549801 0.000000 8.141722 9.003569 3.652366 5.253019 5.882701 1.419454 0.000000 6.140881 7.027090 1.402797 2.871691 3.575184 1.438907 2.438185 0.000000 8.839141 9.379363 4.180134 5.194069 6.343059 2.465886 1.432961 2.783524 0.000000 6.320656 7.785671 2.729627 4.985361 4.597822 1.427059 2.463130 2.519683 3.771282 0.000000 8.985477 9.975247 4.796647 6.602542 6.982588 2.451212 1.430602 3.748840 2.500958 2.815339 0.000000 7.014482 7.492995 2.465754 2.796309 4.281566 2.471734 2.838068 1.370722 2.435058 3.781534 4.268578 0.000000 8.353610 8.709024 3.732069 4.170181 5.684503 2.835224 2.437273 2.400437 1.371847 4.262166 3.750492 1.424682 0.000000 7.361219 8.866026 4.102947 6.346376 5.909773 2.427853 2.824474 3.762202 4.257263 1.373405 2.430684 4.899585 5.082906 0.000000 8.649241 9.912670 4.968373 7.051805 6.991103 2.808527 2.434475 4.246269 3.751032 2.426122 1.373484 5.095323 4.871736 1.424625 0.000000 4.261967 5.253834 1.396035 1.207168 1.401664 3.671636 4.875883 2.453348 5.140149 4.110454 6.112746 2.951733 4.370587 5.482655 6.355415 0.000000 2.702303 4.098454 3.600361 2.878238 1.481504 5.935183 7.242191 4.873346 7.600127 5.997061 8.377943 5.385218 6.809170 7.296313 8.398048 2.463749 0.000000 1.720179 2.667235 4.198292 3.624851 2.471551 6.382150 7.695260 5.449319 8.133188 6.312662 8.750287 6.040743 7.422337 7.535358 8.679674 3.244247 1.503837 0.000000 2.673169 1.709743 4.818408 3.837136 3.460749 6.879058 8.084417 5.880266 8.378576 6.965093 9.185257 6.274681 7.587570 8.185684 9.226163 3.810270 2.515865 1.335035 0.000000 9.906482 10.358427 5.267651 6.208944 7.428989 3.441229 2.173827 3.871935 1.088434 4.634042 2.716351 3.427433 2.144396 4.881632 4.083559 6.215154 8.677300 9.199531 9.400612 0.000000 5.322675 7.046327 2.362073 4.653015 3.817199 2.168450 3.439158 2.740760 4.632125 1.090638 3.905814 4.107972 4.883555 2.154214 3.427422 3.615683 5.176954 5.453163 6.220858 5.575167 0.000000 10.036785 10.896876 5.765365 7.417705 7.977658 3.431721 2.173416 4.609382 2.717767 3.904174 1.088854 4.891998 4.083565 3.425313 2.146772 7.034261 9.360573 9.745146 10.120508 2.477957 4.994599 0.000000 6.872563 7.145044 2.776104 2.142558 4.071016 3.470349 3.930557 2.160713 3.413610 4.678637 5.361126 1.092734 2.180841 5.881785 6.166908 2.710318 4.950209 5.681330 5.818772 4.316622 4.825660 5.964194 0.000000 9.110966 9.235978 4.618375 4.600004 6.389996 3.925596 3.434016 3.376451 2.146771 5.352609 4.644354 2.162939 1.090587 6.151995 5.850850 5.035735 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8.075430 9.966173 1.793002 0.000000 2.950342 5.147272 2.332110 3.210297 1.024822 4.404727 5.805864 3.727586 6.485455 4.138974 6.745896 4.695759 6.030289 5.357093 6.560285 2.090553 2.137481 2.775081 3.905093 7.568291 3.211422 7.791196 4.701201 6.852772 5.599260 7.500419 3.033908 2.486542 0.000000 3.705424 2.378535 4.941819 3.477933 3.745879 6.984845 8.090503 5.844587 8.195722 7.286613 9.288282 5.996689 7.270134 8.559400 9.487885 3.796885 2.820148 2.146462 1.093897 9.183437 6.653948 10.162521 5.389756 7.639686 8.999411 10.493451 2.535306 3.691479 4.408143 0.000000 0.5770340 0.1335877 0.1230300 -10.06455 -9.97959 -9.97169 -9.97147 -9.97110 -9.91790 -9.91656 -9.90655 -9.90578 -9.90554 -9.90503 -9.90471 -9.90256 -9.90197 -9.21144 -9.20449 -7.03662 -7.02991 -7.02355 -7.02261 -7.01667 -7.01541 -1.04828 -0.97458 -0.88239 -0.85428 -0.81223 -0.80405 -0.75597 -0.72035 -0.70131 -0.68073 -0.66655 -0.64385 -0.59740 -0.56570 -0.56264 -0.54410 -0.52299 -0.50533 -0.47449 -0.46648 -0.45661 -0.45285 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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 O 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 O 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 1.22404 0.97434 1.01025 1.08816 0.93030 1.80087 1.78939 1.79860 0.22744 0.22781 0.22716 0.89984 0.76011 0.87662 0.92095 0.64435 0.83707 0.74382 1.22404 0.97404 1.01098 1.09286 0.90896 1.79744 1.79356 1.79772 0.22770 0.22753 0.22723 0.85652 0.81269 0.86532 0.84770 0.72385 0.81446 1.13224 0.85943 0.94059 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AuxInfo=1/0/N:15,14,13,11,9,10,12,19,17,7,18,6,8,16,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;s3s6;s7;s6;s7;s8;s9s12;s10;s11s14;s3s4s5;s5;s1s17;s2s18;s9;s10;s11;s12;s13;s14;s15;s17;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.354171 0.000000 5.137032 6.502054 0.000000 5.026616 5.304314 2.390772 0.000000 3.349276 5.071737 2.252800 2.340822 0.000000 7.183230 8.490576 2.391781 4.393125 4.609906 0.000000 8.556363 9.618177 3.726832 5.406973 5.977440 1.448825 0.000000 6.444622 7.451775 1.427007 2.988519 3.628630 1.440281 2.474432 0.000000 9.155641 9.779155 4.251972 5.342598 6.446740 2.491214 1.434279 2.829099 0.000000 6.874176 8.674184 2.780872 5.120384 4.654290 1.433136 2.485820 2.524604 3.794379 0.000000 9.465503 10.737263 4.872120 6.761354 7.073407 2.480847 1.434411 3.782821 2.505557 2.837648 0.000000 7.218938 7.670485 2.502802 2.905948 4.363996 2.482759 2.861142 1.396764 2.461823 3.803469 4.295385 0.000000 8.568109 8.894695 3.781236 4.284386 5.773986 2.853171 2.453477 2.434217 1.394181 4.285984 3.773416 1.430103 0.000000 7.976946 9.885297 4.178040 6.508226 5.986819 2.458195 2.851339 3.792581 4.285502 1.397184 2.448708 4.940859 5.121887 0.000000 9.219693 10.860298 5.054389 7.226220 7.083060 2.850913 2.463669 4.290376 3.780804 2.454461 1.396119 5.142760 4.917141 1.430636 0.000000 4.420994 5.462034 1.413615 1.254699 1.379673 3.740745 4.976634 2.515849 5.245485 4.179590 6.212136 3.030622 4.455610 5.575115 6.461971 0.000000 2.808205 4.230170 3.647611 2.857699 1.467036 6.031646 7.363881 4.948399 7.713672 6.113320 8.505953 5.464118 6.893862 7.437479 8.542767 2.469631 0.000000 1.821706 2.801242 4.430834 3.578653 2.496292 6.705418 8.014570 5.669148 8.362910 6.747351 9.126924 6.159509 7.550978 8.025790 9.137126 3.326511 1.519138 0.000000 2.784083 1.795834 5.109507 3.755281 3.484529 7.299065 8.490317 6.154192 8.650272 7.536927 9.679474 6.387334 7.712488 8.838232 9.835949 3.912587 2.532925 1.350120 0.000000 10.222962 10.745464 5.347417 6.359259 7.540544 3.479733 2.187291 3.924964 1.095865 4.669901 2.732992 3.457311 2.168405 4.920492 4.123671 6.326307 8.795685 9.427622 9.666469 0.000000 5.933832 8.002983 2.416773 4.791295 3.873108 2.181271 3.471374 2.754551 4.668584 1.093009 3.930648 4.146127 4.921340 2.168599 3.449993 3.687032 5.306288 5.935378 6.843648 5.621557 0.000000 10.499559 11.619558 5.848731 7.583475 8.079295 3.469637 2.182675 4.654119 2.724914 3.934133 1.096496 4.925473 4.112574 3.447677 2.168445 7.143214 9.494009 10.107609 10.592417 2.492696 5.027125 0.000000 6.959225 7.093295 2.774383 2.202595 4.128696 3.469161 3.951135 2.164119 3.446317 4.686264 5.385388 1.090024 2.196041 5.912052 6.207529 2.754683 4.993542 5.680593 5.762410 4.354725 4.847457 5.998565 0.000000 9.264579 9.263426 4.670383 4.705857 6.489216 3.948172 3.449607 3.416891 2.163906 5.381082 4.665682 2.176165 1.095147 6.193426 5.896260 5.125252 7.474836 8.104969 8.117355 2.504769 5.997802 4.821941 2.507226 0.000000 8.028265 10.209892 4.820549 7.200671 6.352074 3.451305 3.946795 4.684079 5.380990 2.163579 3.435582 5.918555 6.192985 1.095504 2.189740 6.160449 7.760978 8.305885 9.216481 5.997999 2.501150 4.346715 6.840248 7.271679 0.000000 10.100157 11.823233 6.119871 8.316977 8.094729 3.946300 3.457312 5.385827 4.668463 3.440671 2.165664 6.212866 5.893443 2.190826 1.095452 7.530362 9.553462 10.124520 10.848208 4.827481 4.348506 2.503346 7.285136 6.822991 2.514455 0.000000 3.758623 4.430896 3.922875 2.476355 2.085777 6.290169 7.520801 5.050656 7.675705 6.594035 8.764043 5.295420 6.703054 7.964750 8.959414 2.566507 1.103263 2.146477 2.638233 8.726793 5.906970 9.692468 4.640565 7.144975 8.401419 10.008003 0.000000 2.931175 4.867971 4.326487 3.814562 2.103104 6.662609 8.037783 5.686388 8.482807 6.581611 9.106621 6.304093 7.728439 7.843612 9.028814 3.309887 1.104360 2.155825 3.289111 9.571154 5.685263 10.124771 5.886661 8.346625 8.052961 9.999433 1.790294 0.000000 3.279740 5.576096 2.339675 3.226071 1.020353 4.451941 5.886307 3.761910 6.570929 4.186717 6.824316 4.758912 6.101508 5.425255 6.640475 2.072043 2.170017 2.996759 4.147688 7.663009 3.258623 7.879378 4.737233 6.932447 5.646571 7.592759 2.997941 2.447722 0.000000 3.802576 2.443541 5.144401 3.341383 3.705355 7.315926 8.416045 6.046393 8.403898 7.745743 9.692926 6.050935 7.339511 9.094973 9.993784 3.838410 2.785445 2.133958 1.092376 9.387245 7.151766 10.550707 5.282034 7.617681 9.581241 11.042937 2.440827 3.631064 4.548308 0.000000 0.6073210 0.1207399 0.1108608 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= 213 213 213 213 213 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52433 LenC2= 8585 LenP2D= 27141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.30D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1663.94879983533 -1663.89892030897 0.049879526358 -1664.13509392467 -0.236173615699 -1664.14462139485 -0.009527470173 -1664.25418403280 -0.109562637956 -1664.25771923462 -0.003535201822 -1664.25824235142 -0.000523116799 -1664.25839573594 -0.000153384515 -1664.25840113318 -0.000005397247 -1664.25851911680 -0.000117983615 -1664.25851913216 -0.000000015358 -1664.25851933528 -0.000000203125 -1664.25851955892 -0.000000223638 -1664.25851958903 -0.000000030110 -1664.25851959116 -0.000000002126 -1664.25851959122 -0.000000000064 -1664.25851959126 -0.000000000041 -1664.25851959131 -0.000000000048 -1664.25851959 18 1.659091513103e+03 -6.994475222356e+03 2.134589062073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05077961e-02 5.66860006e-02 -5.32358299e-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 17 8 8 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 0.011809553 -0.040743208 -0.024748341 0.021303335 -0.028800939 0.031111069 0.003207471 -0.004905600 -0.005621815 0.007734568 0.048321548 0.044121899 0.005183665 0.004710092 0.014599612 0.008536466 0.005737225 0.000791325 -0.014229503 0.000405646 0.004440979 0.000861078 -0.019653912 -0.009795439 -0.011086234 -0.012007651 -0.003055459 0.014268282 0.011561258 0.001788096 -0.004718383 0.012152974 0.007811379 -0.003961868 0.018988399 0.010551728 0.006256671 0.012181551 0.004287717 -0.008270751 -0.012188492 -0.003985811 0.000953244 -0.014828899 -0.008202013 0.010563058 -0.043443926 -0.053649050 -0.000449138 0.018226259 -0.011015016 -0.012267198 0.035495458 0.000429273 -0.012286445 0.028226207 0.000503344 -0.004929636 0.000263796 0.001682086 0.001174559 -0.000840038 -0.000753424 -0.004868538 0.000041278 0.001489425 -0.001203413 -0.003229890 -0.001062473 -0.001755706 0.002093037 0.001635098 0.002425380 -0.003375087 -0.002481628 -0.003291880 -0.002707205 -0.000465065 -0.002598111 -0.011734264 -0.003161301 -0.002653638 -0.002238732 0.007867983 -0.004685534 0.002293980 -0.000449249 -0.001021353 -0.000000866 -0.004664930 0.053649050 0.015016915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1664.27810902274 -1664.27812333061 -0.000014307874 -1664.27812328898 0.000000041637 -1664.27812339617 -0.000000107196 -1664.27812341467 -0.000000018495 -1664.27812341679 -0.000000002128 -1664.27812341691 -0.000000000113 -1664.27812341695 -0.000000000040 -1664.27812341691 0.000000000034 -1664.27812342 9 1.658097321621e+03 -6.919913834624e+03 2.097977180435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723722 -100.722043 -18.826221 -18.766539 -14.052878 -10.069275 -9.989911 -9.979774 -9.978686 -9.978228 -9.925139 -9.923141 -9.912128 -9.911473 -9.911221 -9.910689 -9.910115 -9.908052 -9.908030 -9.202594 -9.200774 -7.028379 -7.026846 -7.014778 -7.014152 -7.013008 -7.011952 -1.030121 -0.956205 -0.880923 -0.827395 -0.800041 -0.787524 -0.751300 -0.723216 -0.704399 -0.678676 -0.667177 -0.647321 -0.596369 -0.566202 -0.563756 -0.549570 -0.522534 -0.505396 -0.473398 -0.463741 -0.457181 -0.454210 -0.441735 -0.434636 -0.419557 -0.411601 -0.401180 -0.386412 -0.382024 -0.378815 -0.369557 -0.360015 -0.357958 -0.350213 -0.344667 -0.328175 -0.317026 -0.306585 -0.302885 -0.298149 -0.292849 -0.288341 -0.277557 -0.251889 -0.247248 -0.242067 -0.235002 -0.227345 -0.193766 -0.074853 -0.060579 -0.054541 -0.046488 -0.031190 -0.002695 0.003574 0.041760 0.046250 0.056977 0.095684 0.100758 0.106214 0.108966 0.122439 0.130036 0.132183 0.137385 0.143791 0.148910 0.154293 0.155851 0.175363 0.176554 0.197287 0.213933 0.217643 0.225905 0.231257 0.238863 0.246264 0.257473 0.260305 0.262222 0.271525 0.287555 0.291275 0.296698 0.303985 0.315495 0.324499 0.326124 0.330690 0.336822 0.340130 0.345743 0.346377 0.351330 0.359603 0.365033 0.375670 0.376980 0.382361 0.390499 0.392955 0.400391 0.405756 0.408956 0.417913 0.422809 0.431684 0.448813 0.454220 0.457114 0.467704 0.487260 0.490856 0.496154 0.510283 0.548135 0.554558 0.568985 0.579090 0.585744 0.597598 0.601463 0.622345 0.628886 0.638737 0.642536 0.661555 0.664127 0.680617 0.691135 0.698010 0.714366 0.726997 0.740654 0.761790 0.776718 0.784526 0.787311 0.798065 0.809977 0.828871 0.853678 0.876166 0.892792 0.901454 0.924833 0.941915 0.955218 0.979519 0.988662 1.006842 1.022048 1.037911 1.042813 1.075859 1.090295 1.128610 1.138128 1.163471 1.183769 1.204370 1.216429 1.235642 1.316803 1.334681 1.351272 1.408681 1.466545 1.476401 1.685948 1.710234 5.839469 5.846579 5.871807 5.874741 5.900888 5.929149 8.641330 8.828627 22.247966 22.320286 22.361949 22.470607 22.552704 22.557998 22.569629 22.604452 22.634600 22.652621 22.685541 22.714994 22.757984 22.786523 31.463495 41.509544 41.521977 217.520057 217.733289 137.016921 137.016996 29.115293 29.117302 22.045458 15.959635 15.956857 15.956310 15.956132 15.958024 15.952896 15.953786 15.955497 15.955781 15.955302 15.954830 15.954673 15.953936 15.954479 21.398236 21.398327 20.479219 20.478920 20.497545 20.497909 20.497704 20.498634 2.445610 2.739150 2.025430 2.328417 1.550221 2.885984 1.552148 1.946239 1.930077 1.647432 1.856986 1.817785 1.835205 1.525762 1.519410 1.537255 1.788559 1.534192 1.450002 1.365669 1.272792 1.411523 1.653776 1.503605 1.599165 2.047584 1.502131 1.293802 1.584703 1.654571 1.669046 1.423185 1.267989 1.609702 1.612569 1.825320 1.567086 1.520174 2.260944 1.610449 2.222493 1.265260 2.489508 1.951339 2.030246 1.923140 1.993836 1.180405 1.384185 1.478594 1.766960 2.677853 1.441139 2.131834 1.845728 2.592577 2.142836 1.647063 1.852930 1.509732 1.360146 1.251487 1.425196 1.322263 1.143538 1.822922 1.471149 1.266107 1.283064 1.916291 1.528052 1.513885 1.326503 1.557472 1.230269 1.437691 1.159482 1.262433 1.220487 1.401826 1.303929 1.401617 1.448647 1.680630 1.651078 1.596739 1.455842 1.579689 1.826561 1.884498 1.862944 2.000976 1.766199 1.544964 1.609567 1.850585 1.747229 1.782043 2.198527 1.598851 1.574106 1.801574 1.644929 1.980461 1.790261 1.720523 2.084386 1.531725 2.409620 2.031955 1.939919 1.734370 1.777549 2.376310 2.162493 1.714353 2.791130 3.189562 2.385733 2.177391 2.197754 2.125801 2.501366 2.418440 2.482058 2.754700 2.793809 2.869268 2.579137 3.015653 2.800366 2.907712 2.724375 3.092137 2.817283 2.678374 2.698411 2.320871 2.439874 2.682547 2.789071 2.613571 2.741186 2.715400 2.893180 2.896106 2.830393 2.877975 2.950639 2.944426 2.954794 2.969193 3.026983 2.863988 2.882764 2.819410 2.935286 2.997958 3.335454 2.639033 3.054401 2.714717 3.087378 3.023952 2.847167 2.803271 2.843297 3.019075 3.291543 3.059144 3.142145 3.256193 4.979202 5.370720 16.525860 16.518151 16.516378 16.573739 16.580799 16.513050 34.774545 34.876477 57.409797 57.396977 57.393652 57.406298 57.398603 57.405692 57.398610 57.409325 57.396104 57.402158 57.401146 57.400285 57.389574 57.377301 80.073562 105.845858 105.845133 561.734191 561.968199 1.658097321621D+03 PT2622.100S 2018-04-21T12:20:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O O 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 0.018876 0.053583 -0.322431 -0.227387 -0.338769 0.090613 0.431588 0.275703 -0.459875 -0.354205 -0.423699 -0.355907 -0.229415 -0.239418 -0.237422 0.278002 -0.477795 0.160116 -0.515758 0.240987 0.258132 0.243192 0.299850 0.231793 0.233263 0.230885 0.259772 0.259748 0.322022 0.293957 0.00000 -10.06927 -9.98991 -9.97977 -9.97869 -9.97823 -9.92514 -9.92314 -9.91213 -9.91147 -9.91122 -9.91069 -9.91011 -9.90805 -9.90803 -9.20259 -9.20077 -7.02838 -7.02685 -7.01478 -7.01415 -7.01301 -7.01195 -1.03012 -0.95620 -0.88092 -0.82740 -0.80004 -0.78752 -0.75130 -0.72322 -0.70440 -0.67868 -0.66718 -0.64732 -0.59637 -0.56620 -0.56376 -0.54957 -0.52253 -0.50540 -0.47340 -0.46374 -0.45718 -0.45421 -0.44173 -0.43464 -0.41956 -0.41160 -0.40118 -0.38641 -0.38202 -0.37882 -0.36956 -0.36002 -0.35796 -0.35021 -0.34467 -0.32817 -0.31703 -0.30658 -0.30288 -0.29815 -0.29285 -0.28834 -0.27756 -0.25189 -0.24725 -0.24207 -0.23500 -0.22735 -0.19377 -0.07485 -0.06058 -0.05454 -0.04649 -0.03119 -0.00270 0.00357 0.04176 0.04625 0.05698 0.09568 0.10076 0.10621 0.10897 0.12244 0.13004 0.13218 0.13738 0.14379 0.14891 0.15429 0.15585 0.17536 0.17655 0.19729 0.21393 0.21764 0.22590 0.23126 0.23886 0.24626 0.25747 0.26030 0.26222 0.27152 0.28756 0.29128 0.29670 0.30398 0.31549 0.32450 0.32612 0.33069 0.33682 0.34013 0.34574 0.34638 0.35133 0.35960 0.36503 0.37567 0.37698 0.38236 0.39050 0.39295 0.40039 0.40576 0.40896 0.41791 0.42281 0.43168 0.44881 0.45422 0.45711 0.46770 0.48726 0.49086 0.49615 0.51028 0.54813 0.55456 0.56899 0.57909 0.58574 0.59760 0.60146 0.62234 0.62889 0.63874 0.64254 0.66156 0.66413 0.68062 0.69114 0.69801 0.71437 0.72700 0.74065 0.76179 0.77672 0.78453 0.78731 0.79807 0.80998 0.82887 0.85368 0.87617 0.89279 0.90145 0.92483 0.94192 0.95522 0.97952 0.98866 1.00684 1.02205 1.03791 1.04281 1.07586 1.09030 1.12861 1.13813 1.16347 1.18377 1.20437 1.21643 1.23564 1.31680 1.33468 1.35127 1.40868 1.46654 1.47640 1.68595 1.71023 5.83947 5.84658 5.87181 5.87474 5.90089 5.92915 8.64133 8.82863 22.24797 22.32029 22.36195 22.47061 22.55270 22.55800 22.56963 22.60445 22.63460 22.65262 22.68554 22.71499 22.75798 22.78652 31.46349 41.50954 41.52198 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-0.05802 0.43962 -0.48080 -0.76803 0.70433 -0.81802 0.95507 0.07308 -0.21753 -0.00674 0.99570 -0.22403 -0.12861 0.84130 -0.00212 -0.39148 -0.02506 -0.11179 -0.37552 0.46914 0.08262 -0.17428 -0.20145 -0.14144 0.07228 0.07564 0.03690 0.08625 0.11049 0.02591 -0.22494 0.60177 1.66552 -0.04600 -1.44821 -0.59565 2.13114 2.14718 -1.61476 1.06088 0.18387 -0.00442 1.29761 -0.48823 -0.29576 -0.42227 0.09468 0.05597 -0.17633 -0.04490 -0.02812 0.00335 -0.09328 0.03253 -0.14671 0.44472 -0.02752 -0.04849 0.00026 0.00162 -0.05272 0.01938 0.00022 -0.00051 0.06303 -0.00334 -0.00049 0.00399 -0.00139 0.00342 -0.01333 0.00263 -0.00388 -0.02998 0.09470 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 O 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 O 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 1.22401 0.97465 1.01057 1.08974 0.93344 1.80041 1.78552 1.80135 0.22776 0.22869 0.22734 0.89064 0.70371 0.90665 0.92790 0.63327 0.92392 0.74384 1.22401 0.97448 1.01093 1.09528 0.91473 1.79582 1.79925 1.79212 0.22803 0.22748 0.22801 0.83313 0.88003 0.78974 0.83341 0.87141 0.74437 1.13227 0.85944 0.94019 0.88708 0.99553 1.21596 1.24258 0.19985 0.41280 0.45106 1.13251 0.85919 0.97322 0.85446 1.27713 1.04559 1.06390 0.43497 0.29681 0.33303 1.15910 0.83122 0.82263 0.69693 0.94924 1.06821 1.10775 0.09993 0.28517 0.32930 1.17431 0.81378 0.75015 0.49369 0.90200 0.87758 0.83967 -0.13006 0.03819 0.12211 1.17436 0.81384 0.75679 0.44051 0.89882 0.88238 0.82345 -0.30408 0.00300 0.07725 1.17444 0.81386 0.77230 0.32512 0.73427 0.93414 0.86062 -0.05156 0.03447 0.13745 1.17436 0.81404 0.75146 0.55309 0.92992 0.87050 0.81835 0.20222 0.14574 0.19579 1.17437 0.81402 0.75279 0.53853 0.94042 0.86384 0.81029 0.18090 0.09634 0.19067 1.17438 0.81401 0.75302 0.55133 0.92146 0.87123 0.81934 0.17677 0.12715 0.21050 1.17433 0.81409 0.74962 0.55263 0.92820 0.88829 0.81880 0.06609 0.17648 0.18111 1.17440 0.81412 0.75314 0.54077 0.89881 0.88835 0.82013 -0.01544 0.14112 0.21029 1.17441 0.81414 0.75441 0.52925 0.90075 0.88505 0.81855 -0.01491 0.15806 0.21451 1.17441 0.81415 0.75498 0.52796 0.90922 0.88358 0.81220 0.05950 0.14134 0.16149 1.17452 0.81433 0.80035 0.13169 0.81884 0.82217 0.82421 0.09424 0.11221 0.10532 1.17427 0.81425 0.73063 0.67286 0.79544 0.92556 0.93392 0.05032 0.15683 0.20929 1.17456 0.81401 0.76088 0.46599 0.84310 0.75757 0.91187 0.15431 -0.04098 -0.04732 1.17448 0.81414 0.75243 0.68176 0.81352 0.90311 0.84459 0.19836 0.21866 0.06179 0.51539 0.24573 0.51481 0.23200 0.51563 0.24524 0.50594 0.19176 0.51547 0.25525 0.51604 0.25551 0.51590 0.25526 0.50490 0.23531 0.50878 0.22869 0.48726 0.17780 0.50287 0.21171 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 Cl O O 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 -0.033406 0.013932 -0.336752 -0.270828 -0.349492 0.118577 0.433682 0.264883 -0.455475 -0.362156 -0.419205 -0.349636 -0.225691 -0.234222 -0.238838 0.302114 -0.463384 0.206008 -0.462837 0.238877 0.253190 0.239131 0.302298 0.229278 0.228449 0.228834 0.259784 0.262532 0.334942 0.285412 0.00000 -2.92104439e-01 6.05334603e-02 -8.83874339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7425 0.1539 -2.2466 2.3711 -118.4313 -119.1414 -123.3782 8.2683 -11.4991 5.4642 1.8857 1.1756 -3.0612 8.2683 -11.4991 5.4642 -379.5536 -12.0902 -113.5602 -89.5936 18.7801 -53.9635 -82.7605 0.0606 -45.2554 -16.5572 -10159.0423 -1428.4680 -1267.1113 -291.1717 -927.3764 -467.7272 -239.6128 -717.0109 -301.7400 -1786.4339 -1904.7431 -410.3022 -47.3961 -196.3191 -183.0561 0 -1664.2781234 3.001E-9 1.229E-5 1.4019383,0.8740116,-2.27595,6.1472733,-8.549327,4.0625342 C01 [X(C14H11Cl2N1O2)] -0.2921044 0.0605335 -0.8838743 @ 0.000006256 -0.000000360 -0.000004238 -0.000002763 0.000002445 0.000000553 0.000023764 -0.000012451 0.000047993 -0.000000496 -0.000006637 0.000007735 -0.000018910 -0.000004372 0.000018283 0.000015642 -0.000004328 -0.000010966 -0.000011165 -0.000000690 0.000010941 -0.000019165 0.000026967 -0.000010880 0.000005524 -0.000004307 -0.000005480 -0.000011762 -0.000000466 0.000004399 0.000005983 -0.000006261 -0.000001944 -0.000004297 -0.000003534 0.000004907 0.000008500 -0.000005970 -0.000001888 -0.000001247 -0.000000619 0.000003384 0.000005581 0.000002064 0.000002584 -0.000015172 0.000000199 -0.000052884 0.000029301 -0.000013729 -0.000003282 -0.000001852 0.000027642 0.000001049 -0.000026766 -0.000002716 -0.000027515 0.000003337 -0.000000181 0.000002841 -0.000001094 -0.000003379 -0.000000037 0.000002698 -0.000005116 0.000000992 0.000002394 -0.000004307 0.000001289 -0.000004707 -0.000003620 -0.000000394 0.000003552 0.000002513 0.000002658 -0.000000222 0.000001063 0.000004681 -0.000003498 0.000012668 -0.000000828 -0.000008641 0.000000557 -0.000004368 0.000001262 0.000005716 -0.000002634 0.000017963 0.000001210 0.000013048 285.0612999999998 AuxInfo=1/0/N:15,14,13,11,9,10,12,19,17,7,18,6,8,16,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;s3s6;s7;s6;s7;s8;s9s12;s10;s11s14;s3s4s5;s5;s1s17;s2s18;s9;s10;s11;s12;s13;s14;s15;s17;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000297712 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H11Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.0612999999998 0 1 AuxInfo=1/0/N:15,14,13,11,9,10,12,19,17,7,18,6,8,16,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;s3s6;s7;s6;s7;s8;s9s12;s10;s11s14;s3s4s5;s5;s1s17;s2s18;s9;s10;s11;s12;s13;s14;s15;s17;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32495.inp" -scrdir="/scratch/" chk=000297712-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297712 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 35 16 16 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 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| 0.000093 0.000036 0.105253 0.030890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.035315e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1499.5612137710 228 524 228 76 76 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 0 285.0612999999998 AuxInfo=1/0/N:15,14,13,11,9,10,12,19,17,7,18,6,8,16,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;s3s6;s7;s6;s7;s8;s9s12;s10;s11s14;s3s4s5;s5;s1s17;s2s18;s9;s10;s11;s12;s13;s14;s15;s17;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.354170 0.000000 5.137033 6.502054 0.000000 5.026617 5.304315 2.390772 0.000000 3.349276 5.071737 2.252801 2.340823 0.000000 7.183231 8.490577 2.391781 4.393126 4.609906 0.000000 8.556363 9.618177 3.726832 5.406973 5.977440 1.448824 0.000000 6.444622 7.451775 1.427007 2.988518 3.628630 1.440282 2.474432 0.000000 9.155642 9.779156 4.251972 5.342597 6.446740 2.491214 1.434279 2.829099 0.000000 6.874176 8.674184 2.780873 5.120385 4.654290 1.433136 2.485820 2.524604 3.794379 0.000000 9.465504 10.737264 4.872120 6.761354 7.073407 2.480846 1.434412 3.782822 2.505557 2.837649 0.000000 7.218938 7.670485 2.502801 2.905948 4.363996 2.482759 2.861142 1.396764 2.461823 3.803470 4.295385 0.000000 8.568109 8.894695 3.781236 4.284385 5.773986 2.853171 2.453477 2.434217 1.394181 4.285985 3.773417 1.430102 0.000000 7.976946 9.885297 4.178039 6.508226 5.986819 2.458194 2.851339 3.792581 4.285502 1.397184 2.448708 4.940859 5.121887 0.000000 9.219694 10.860299 5.054389 7.226220 7.083060 2.850912 2.463669 4.290376 3.780804 2.454461 1.396119 5.142760 4.917141 1.430636 0.000000 4.420994 5.462035 1.413614 1.254700 1.379674 3.740745 4.976634 2.515849 5.245485 4.179589 6.212136 3.030621 4.455609 5.575114 6.461971 0.000000 2.808205 4.230170 3.647611 2.857699 1.467036 6.031646 7.363880 4.948399 7.713671 6.113320 8.505953 5.464117 6.893862 7.437479 8.542767 2.469631 0.000000 1.821706 2.801242 4.430834 3.578654 2.496291 6.705418 8.014570 5.669148 8.362909 6.747351 9.126924 6.159508 7.550978 8.025789 9.137126 3.326512 1.519137 0.000000 2.784083 1.795834 5.109506 3.755281 3.484528 7.299066 8.490317 6.154191 8.650272 7.536927 9.679474 6.387333 7.712487 8.838232 9.835949 3.912587 2.532924 1.350121 0.000000 10.222961 10.745464 5.347417 6.359258 7.540544 3.479732 2.187290 3.924964 1.095865 4.669901 2.732992 3.457311 2.168405 4.920492 4.123671 6.326306 8.795685 9.427622 9.666468 0.000000 5.933833 8.002983 2.416773 4.791295 3.873108 2.181271 3.471374 2.754551 4.668583 1.093008 3.930648 4.146127 4.921340 2.168598 3.449993 3.687032 5.306288 5.935377 6.843648 5.621557 0.000000 10.499559 11.619558 5.848730 7.583475 8.079294 3.469636 2.182675 4.654119 2.724914 3.934133 1.096496 4.925472 4.112574 3.447677 2.168445 7.143214 9.494008 10.107608 10.592416 2.492696 5.027125 0.000000 6.959225 7.093295 2.774383 2.202594 4.128696 3.469162 3.951135 2.164120 3.446317 4.686265 5.385389 1.090025 2.196041 5.912052 6.207529 2.754683 4.993541 5.680593 5.762409 4.354725 4.847457 5.998565 0.000000 9.264579 9.263427 4.670383 4.705857 6.489217 3.948173 3.449607 3.416891 2.163905 5.381083 4.665681 2.176166 1.095147 6.193426 5.896260 5.125252 7.474836 8.104969 8.117355 2.504769 5.997802 4.821940 2.507227 0.000000 8.028266 10.209892 4.820549 7.200671 6.352074 3.451304 3.946795 4.684080 5.380990 2.163578 3.435582 5.918555 6.192985 1.095504 2.189740 6.160448 7.760978 8.305884 9.216481 5.997999 2.501150 4.346715 6.840248 7.271678 0.000000 10.100157 11.823233 6.119871 8.316977 8.094729 3.946299 3.457312 5.385827 4.668464 3.440671 2.165665 6.212866 5.893443 2.190826 1.095451 7.530362 9.553462 10.124519 10.848207 4.827481 4.348505 2.503347 7.285136 6.822991 2.514454 0.000000 3.758623 4.430896 3.922875 2.476356 2.085777 6.290170 7.520801 5.050656 7.675705 6.594035 8.764044 5.295420 6.703054 7.964750 8.959414 2.566507 1.103263 2.146478 2.638233 8.726793 5.906971 9.692467 4.640565 7.144976 8.401419 10.008003 0.000000 2.931174 4.867970 4.326488 3.814563 2.103104 6.662610 8.037783 5.686389 8.482808 6.581612 9.106622 6.304093 7.728439 7.843612 9.028815 3.309887 1.104360 2.155825 3.289110 9.571154 5.685264 10.124771 5.886662 8.346626 8.052961 9.999433 1.790294 0.000000 3.279740 5.576096 2.339676 3.226071 1.020353 4.451942 5.886307 3.761911 6.570930 4.186718 6.824316 4.758912 6.101509 5.425255 6.640476 2.072043 2.170017 2.996758 4.147688 7.663009 3.258624 7.879379 4.737234 6.932448 5.646572 7.592759 2.997941 2.447722 0.000000 3.802575 2.443541 5.144401 3.341383 3.705354 7.315926 8.416045 6.046393 8.403898 7.745742 9.692926 6.050934 7.339510 9.094973 9.993784 3.838411 2.785444 2.133958 1.092375 9.387245 7.151766 10.550706 5.282034 7.617682 9.581241 11.042937 2.440827 3.631063 4.548307 0.000000 C14H11Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:15,14,13,11,9,10,12,19,17,7,18,6,8,16,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;s3s6;s7;s6;s7;s8;s9s12;s10;s11s14;s3s4s5;s5;s1s17;s2s18;s9;s10;s11;s12;s13;s14;s15;s17;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6073210 0.1207399 0.1108608 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52433 LenC2= 8585 LenP2D= 27141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.30D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1663.97585524271 -1663.84654946042 0.129305782299 -1664.15130518397 -0.304755723552 -1664.16290981563 -0.011604631666 -1664.26714189670 -0.104232081072 -1664.27688681804 -0.009744921340 -1664.27775367138 -0.000866853337 -1664.27793690764 -0.000183236264 -1664.27794782269 -0.000010915050 -1664.27816872705 -0.000220904352 -1664.27816846039 0.000000266653 -1664.27816901113 -0.000000550740 -1664.27816919850 -0.000000187362 -1664.27816923152 -0.000000033021 -1664.27816923449 -0.000000002971 -1664.27816923466 -0.000000000171 -1664.27816923469 -0.000000000027 -1664.27816923468 0.000000000006 -1664.27816923 18 1.658097013476e+03 -6.919913203178e+03 2.097976806697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788204. 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= 26106 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= 1.24D-14 1.08D-09 XBig12= 5.67D+02 1.31D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.24D-14 1.08D-09 XBig12= 1.38D+02 2.36D+00. 90 vectors produced by pass 2 Test12= 1.24D-14 1.08D-09 XBig12= 9.66D-01 9.03D-02. 90 vectors produced by pass 3 Test12= 1.24D-14 1.08D-09 XBig12= 6.02D-04 1.71D-03. 77 vectors produced by pass 4 Test12= 1.24D-14 1.08D-09 XBig12= 1.57D-07 5.36D-05. 16 vectors produced by pass 5 Test12= 1.24D-14 1.08D-09 XBig12= 3.00D-11 5.51D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.08D-09 XBig12= 4.61D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 456 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.248 15.709 216.753 13.416 -2.856 107.834 389.114 38.649 495.394 36.470 -14.375 182.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1969.800S 2018-04-21T12:29:18.000+02:00 -100.72373 -100.72204 -18.82622 -18.76655 -14.05288 -10.06927 -9.98991 -9.97978 -9.97869 -9.97823 -9.92514 -9.92314 -9.91214 -9.91148 -9.91123 -9.91069 -9.91012 -9.90806 -9.90804 -9.20260 -9.20078 -7.02838 -7.02685 -7.01479 -7.01416 -7.01301 -7.01195 -1.03012 -0.95621 -0.88093 -0.82740 -0.80005 -0.78753 -0.75131 -0.72322 -0.70440 -0.67868 -0.66718 -0.64732 -0.59637 -0.56620 -0.56376 -0.54957 -0.52254 -0.50540 -0.47340 -0.46375 -0.45718 -0.45421 -0.44174 -0.43464 -0.41956 -0.41160 -0.40118 -0.38641 -0.38202 -0.37881 -0.36956 -0.36002 -0.35796 -0.35021 -0.34467 -0.32817 -0.31703 -0.30659 -0.30289 -0.29815 -0.29285 -0.28835 -0.27756 -0.25189 -0.24725 -0.24207 -0.23501 -0.22735 -0.19376 -0.07485 -0.06058 -0.05454 -0.04649 -0.03119 -0.00270 0.00357 0.04176 0.04625 0.05697 0.09568 0.10076 0.10619 0.10897 0.12243 0.13004 0.13218 0.13738 0.14379 0.14891 0.15429 0.15584 0.17535 0.17657 0.19728 0.21391 0.21759 0.22590 0.23125 0.23883 0.24626 0.25745 0.26029 0.26216 0.27152 0.28754 0.29123 0.29664 0.30400 0.31551 0.32451 0.32605 0.33068 0.33686 0.34013 0.34572 0.34637 0.35132 0.35957 0.36504 0.37560 0.37695 0.38236 0.39049 0.39291 0.40032 0.40574 0.40897 0.41788 0.42279 0.43165 0.44880 0.45419 0.45713 0.46769 0.48726 0.49085 0.49616 0.51027 0.54814 0.55458 0.56900 0.57902 0.58570 0.59758 0.60146 0.62235 0.62888 0.63873 0.64252 0.66154 0.66412 0.68061 0.69117 0.69801 0.71438 0.72696 0.74063 0.76177 0.77671 0.78451 0.78733 0.79807 0.81000 0.82885 0.85370 0.87616 0.89278 0.90146 0.92484 0.94192 0.95522 0.97949 0.98865 1.00683 1.02208 1.03792 1.04278 1.07586 1.09028 1.12861 1.13808 1.16349 1.18380 1.20440 1.21642 1.23564 1.31679 1.33467 1.35127 1.40865 1.46652 1.47638 1.68595 1.71025 5.83946 5.84658 5.87181 5.87474 5.90089 5.92915 8.64132 8.82862 22.24796 22.32028 22.36195 22.47060 22.55270 22.55799 22.56962 22.60444 22.63460 22.65262 22.68554 22.71499 22.75798 22.78652 31.46349 41.50955 41.52197 217.52005 217.73328 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 Cl O O 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 -0.033389 0.013925 -0.336715 -0.270833 -0.349511 0.118539 0.433816 0.264736 -0.455524 -0.362210 -0.419246 -0.349675 -0.225674 -0.234242 -0.238830 0.302173 -0.463357 0.206056 -0.462903 0.238905 0.253210 0.239153 0.302354 0.229289 0.228459 0.228827 0.259772 0.262518 0.334943 0.285434 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 Cl O O N C C C C C C C C C C C C C C -0.033389 0.013925 -0.336715 -0.270833 -0.014568 0.118539 0.433816 0.264736 -0.216620 -0.109000 -0.180093 -0.047321 0.003615 -0.005783 -0.010003 0.302173 0.058933 0.206056 -0.177468 0.00000 4.09486389e-01 3.97994162e-01 -7.37683156e-01 2.38248298e+02 1.57094154e+01 2.16753043e+02 1.34161717e+01 -2.85573429e+00 1.07834369e+02 0.0004 0.0006 0.0016 3.9976 4.5157 9.8783 12.3928 19.1008 28.9180 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 12.2087 19.0929 28.8968 47.7313 57.9409 93.6402 140.4822 159.5863 173.7027 176.5800 195.0477 251.5670 261.4140 270.6284 339.0688 373.1537 417.0976 420.0865 441.4177 469.1412 508.8276 510.6482 546.6112 560.6770 567.2320 604.8139 631.0377 635.8782 672.6954 693.9255 724.0988 748.2054 773.2004 783.7580 784.6306 786.7078 814.9186 830.5263 882.3714 893.3891 921.7958 966.9801 984.4924 995.2131 997.9559 1021.8266 1036.8201 1067.4431 1081.1194 1118.8529 1146.9219 1171.0781 1180.8308 1187.8862 1220.0401 1229.8227 1237.8821 1264.1126 1277.4881 1358.8896 1375.2858 1403.9159 1422.8121 1433.0060 1441.0617 1451.1134 1476.0164 1515.0616 1580.8817 1598.3600 1637.1999 1648.8917 1668.3581 3023.3703 3090.2640 3123.8872 3130.7550 3137.4798 3156.0081 3157.5966 3176.6951 3191.6683 3208.0941 3578.1979 7.2634 9.1123 12.0877 10.3440 7.7209 6.1470 5.0444 19.5205 5.9848 4.2288 6.9671 6.3434 7.1560 4.9523 2.8485 4.2596 3.2724 4.2476 5.2146 3.3295 7.1824 7.1352 1.3290 5.8098 3.2947 5.2515 4.9758 3.5528 5.6978 11.1452 6.2821 1.3236 5.2264 3.4693 1.9706 1.5773 1.5232 4.4327 1.6443 4.4093 1.3896 1.3680 1.3509 1.3368 3.8115 2.7413 2.6583 2.8747 3.0012 3.7038 1.5182 1.1519 1.9352 1.4236 1.6989 1.2842 1.9977 1.6565 1.2116 1.2365 2.1054 3.5517 4.5931 1.1643 2.4106 2.4002 1.7694 3.8657 7.4389 5.6685 7.0211 8.4045 9.6216 1.0603 1.1029 1.0863 1.0872 1.0901 1.0968 1.0964 1.0968 1.0938 1.0940 1.0779 0.0006 0.0020 0.0059 0.0139 0.0153 0.0318 0.0587 0.2929 0.1064 0.0777 0.1562 0.2365 0.2881 0.2137 0.1929 0.3495 0.3354 0.4416 0.5987 0.4318 1.0956 1.0962 0.2339 1.0761 0.6246 1.1318 1.1674 0.8464 1.5191 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