Gaussian 09 GINC-KIMIK2132 CBGUSER 000066656 EM64L-G09RevD.01 30-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 199.57279999999992 0 1 AuxInfo=1/0/N:9,13,14,11,5,10,6,12,8,7,1,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:23ClO1NN2CC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;;s4s5;s2s3s5;s3;s6;s8;s8;s1s10;s11;s12s13;s5;s5;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13134.inp" -scrdir="/scratch/" chk=000066656.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 000066656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 5 5 5 6 8 8 9 9 9 10 10 11 11 12 13 13 14 12 7 4 7 8 6 6 7 15 16 9 10 11 17 18 19 12 20 13 21 14 14 22 23 1.7211 1.2194 1.3776 1.4037 1.3856 1.2947 1.4922 1.5014 1.0915 1.0915 1.488 1.3997 1.3996 1.093 1.093 1.0931 1.3948 1.0882 1.3949 1.0853 1.395 1.3948 1.0862 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 6 6 6 7 7 15 4 4 5 2 2 3 3 3 10 6 6 6 17 17 18 8 8 12 8 8 13 1 1 10 11 11 14 12 12 13 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 8 6 7 15 16 15 16 16 5 9 9 3 5 5 10 11 11 17 18 19 18 19 19 12 20 20 13 21 21 10 14 14 14 22 22 13 23 23 113.4 123.3046 123.2954 106.9845 101.234 110.7086 110.7147 110.8668 110.8695 111.9706 113.7821 124.1959 122.0219 129.2494 126.1514 104.5992 120.3863 120.2921 119.3216 109.3505 110.4464 109.3439 109.265 109.1559 109.2589 120.343 120.2301 119.4257 120.34 122.4439 117.1512 120.0293 119.9762 119.9945 119.997 120.0333 119.9662 120.0038 120.8093 119.1867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 8 8 4 4 7 7 3 3 7 7 15 15 16 16 6 6 15 15 16 16 4 4 4 5 5 5 3 3 11 11 3 3 10 10 8 8 20 20 8 8 21 21 1 1 10 10 11 11 22 22 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 6 2 5 2 5 10 11 10 11 5 9 4 9 4 9 4 9 2 3 2 3 2 3 17 18 19 17 18 19 12 20 12 20 13 21 13 21 1 14 1 14 14 22 14 22 13 23 13 23 12 23 12 23 0.0334 -179.9712 179.9781 -0.0052 -0.0174 179.9994 29.9395 -150.0029 -150.0655 29.9921 -0.0485 -179.9734 0.0442 179.9709 117.6462 -62.4271 -117.5634 62.3633 179.9953 -0.0208 62.5085 -117.5075 -62.5098 117.4742 120.0699 -0.2039 -120.4659 -59.849 179.8772 59.6152 -179.9446 0.4468 -0.0017 -179.6103 179.9414 2.9545 -0.0015 -176.9885 179.9985 0.0012 -0.3898 179.6129 0.0052 -179.32 177.1477 -2.1776 -179.9948 -0.1494 0.0025 179.8479 -0.0057 -179.8537 179.32 -0.5279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5145 LenP2D= 17491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.71D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00529 0.00924 0.00979 0.01167 0.01556 0.01784 0.02039 0.02101 0.02128 0.02153 0.02156 0.02157 0.02160 0.02167 0.02218 0.03013 0.05781 0.07005 0.07367 0.07378 0.08662 0.10130 0.15021 0.16000 0.16000 0.16004 0.16016 0.16025 0.16043 0.18043 0.22078 0.23555 0.23866 0.24577 0.24996 0.25005 0.25381 0.25719 0.28252 0.29751 0.32702 0.33502 0.34459 0.34472 0.34533 0.34600 0.34671 0.34788 0.35088 0.35238 0.35329 0.35864 0.42120 0.42511 0.43348 0.45552 0.46072 0.46376 0.46609 0.48477 0.50519 0.65958 0.95755 RFO step: Lambda=-1.35640110D-06. 1 2 3 0.00234118 0.00000436 0.00000000 0.00000926 0.00000899 0.00000899 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.45548 2.37745 2.72099 2.67674 2.69377 2.49693 2.85828 2.90300 2.08849 2.08841 2.83123 2.68388 2.68489 2.09089 2.08185 2.09086 2.65116 2.06153 2.66517 2.06227 2.66009 2.67204 2.06927 2.06546 1.96514 2.06238 2.25566 1.87556 1.79247 1.97355 1.97420 1.92894 1.92952 1.86590 1.96668 2.11832 2.19818 2.22118 2.23707 1.82493 2.07165 2.10875 2.10279 1.93730 1.92550 1.93767 1.89727 1.86689 1.89758 2.06402 2.09376 2.12540 2.07909 2.09313 2.11097 2.06396 2.07332 2.14591 2.12144 2.08028 2.08147 2.05312 2.11029 2.11978 0.00052 -3.14000 3.14047 0.00018 -0.00235 3.14055 0.00772 -3.13407 -3.13259 0.00881 -0.00102 3.14147 0.00111 -3.14144 2.08011 -1.06244 -2.07890 1.06174 -3.14098 -0.00071 1.03231 -2.11061 -1.03004 2.11023 2.10092 -0.00331 -2.10816 -1.03964 3.13931 1.03446 -3.14158 0.00010 0.00020 -3.14130 -3.14092 0.00041 0.00047 -3.14138 3.14148 -0.00063 -0.00020 3.14087 -0.00076 3.14059 3.14109 -0.00074 3.14143 0.00026 0.00036 -3.14080 0.00036 3.14152 -3.14099 0.00017 -0.00026 0.00015 -0.00024 0.00023 0.00040 0.00006 0.00003 0.00013 0.00002 0.00002 -0.00003 0.00011 0.00005 0.00005 0.00001 0.00003 0.00004 -0.00003 0.00004 0.00004 0.00014 -0.00007 0.00004 0.00002 -0.00011 0.00016 -0.00005 0.00021 -0.00001 0.00003 0.00000 0.00004 -0.00004 -0.00002 -0.00010 0.00009 0.00001 -0.00017 0.00017 0.00001 0.00015 -0.00016 0.00000 0.00006 0.00001 0.00002 -0.00003 -0.00005 -0.00002 0.00002 -0.00003 0.00001 -0.00005 -0.00004 0.00008 0.00000 0.00005 -0.00005 0.00008 -0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00003 0.00006 0.00004 -0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00057 -0.00013 -0.00013 -0.00007 -0.00034 -0.00009 0.00014 0.00007 -0.00006 -0.00008 0.00013 -0.00010 -0.00006 -0.00005 -0.00002 -0.00005 0.00006 0.00009 -0.00004 0.00004 0.00003 -0.00002 -0.00002 0.00002 -0.00004 0.00040 -0.00028 0.00015 -0.00006 -0.00018 -0.00020 0.00009 -0.00006 0.00039 -0.00008 0.00031 -0.00023 0.00021 -0.00017 0.00007 0.00010 0.00003 -0.00014 -0.00012 0.00005 -0.00016 0.00004 0.00019 0.00001 0.00022 0.00001 -0.00023 0.00012 0.00018 -0.00029 0.00012 0.00014 -0.00026 -0.00010 0.00003 0.00007 0.00016 0.00003 -0.00019 0.00011 -0.00133 0.00067 -0.00033 0.00235 0.00135 -0.00100 -0.00107 -0.00274 -0.00281 0.00018 -0.00009 -0.00037 -0.00008 -0.00039 -0.00010 -0.00016 0.00013 -0.00066 0.00040 -0.00046 0.00060 -0.00096 0.00010 0.00008 0.00008 0.00013 -0.00024 -0.00024 -0.00019 0.00001 0.00044 0.00008 0.00052 -0.00008 0.00129 -0.00016 0.00121 -0.00020 -0.00009 -0.00065 -0.00053 0.00024 0.00013 -0.00116 -0.00127 0.00028 0.00007 0.00017 -0.00004 -0.00024 -0.00003 -0.00013 0.00007 -0.00088 0.00017 -0.00058 0.00059 0.00089 0.00004 0.00009 0.00034 0.00006 0.00009 -0.00017 0.00028 0.00014 0.00015 0.00006 0.00010 0.00009 -0.00013 0.00010 0.00006 0.00027 -0.00015 0.00010 0.00006 -0.00031 0.00034 -0.00003 0.00059 -0.00001 0.00051 -0.00018 0.00022 -0.00034 -0.00019 -0.00026 0.00023 0.00003 -0.00068 0.00067 0.00000 0.00048 -0.00050 0.00002 0.00039 0.00012 0.00008 -0.00011 -0.00037 -0.00014 0.00015 -0.00024 0.00009 -0.00030 -0.00026 0.00055 0.00002 0.00019 -0.00021 0.00037 -0.00022 -0.00015 -0.00004 -0.00008 0.00011 -0.00129 -0.00148 0.00013 0.00020 0.00034 0.00042 -0.00237 -0.00240 -0.00259 -0.00262 0.00186 0.00127 -0.00170 -0.00108 -0.00120 -0.00058 -0.00120 -0.00058 0.00088 0.00080 0.00019 0.00011 0.00050 0.00042 0.00089 0.00070 0.00074 0.00022 0.00003 0.00007 -0.00017 -0.00061 -0.00013 -0.00057 -0.00032 -0.00124 -0.00035 -0.00127 0.00011 0.00051 0.00056 0.00096 0.00050 0.00065 0.00143 0.00157 0.00003 -0.00012 -0.00037 -0.00052 -0.00015 0.00001 -0.00029 -0.00014 -0.00145 0.00004 -0.00071 0.00052 0.00054 -0.00006 0.00023 0.00041 0.00000 0.00002 -0.00004 0.00018 0.00008 0.00010 0.00003 0.00005 0.00015 -0.00005 0.00006 0.00010 0.00031 -0.00017 0.00007 0.00008 -0.00036 0.00071 -0.00034 0.00074 -0.00008 0.00033 -0.00038 0.00031 -0.00039 0.00020 -0.00035 0.00054 -0.00019 -0.00051 0.00046 0.00005 0.00058 -0.00047 -0.00011 0.00027 0.00017 -0.00008 -0.00007 -0.00018 -0.00013 0.00038 -0.00023 -0.00015 -0.00018 -0.00008 0.00026 0.00015 0.00032 -0.00047 0.00027 -0.00019 -0.00007 0.00012 -0.00004 -0.00008 -0.00118 -0.00283 0.00083 -0.00013 0.00270 0.00174 -0.00337 -0.00347 -0.00533 -0.00544 0.00203 0.00117 -0.00207 -0.00116 -0.00159 -0.00068 -0.00136 -0.00045 0.00023 0.00120 -0.00026 0.00071 -0.00045 0.00052 0.00097 0.00077 0.00087 -0.00001 -0.00021 -0.00011 -0.00016 -0.00016 -0.00005 -0.00006 -0.00040 0.00006 -0.00051 -0.00005 -0.00010 0.00042 -0.00009 0.00042 0.00074 0.00077 0.00027 0.00031 0.00031 -0.00005 -0.00020 -0.00056 -0.00039 -0.00003 -0.00042 -0.00007 3.45403 2.37749 2.72028 2.67726 2.69431 2.49687 2.85851 2.90341 2.08849 2.08843 2.83119 2.68406 2.68497 2.09100 2.08188 2.09091 2.65132 2.06148 2.66523 2.06238 2.66040 2.67188 2.06934 2.06555 1.96478 2.06309 2.25532 1.87630 1.79239 1.97388 1.97382 1.92925 1.92912 1.86610 1.96633 2.11887 2.19799 2.22067 2.23754 1.82498 2.07223 2.10828 2.10268 1.93758 1.92567 1.93759 1.89720 1.86671 1.89745 2.06440 2.09353 2.12525 2.07891 2.09305 2.11123 2.06411 2.07364 2.14544 2.12171 2.08008 2.08139 2.05324 2.11025 2.11970 -0.00067 3.14035 3.14130 0.00005 0.00035 -3.14089 0.00435 -3.13754 -3.13792 0.00337 0.00101 -3.14054 -0.00096 3.14059 2.07852 -1.06311 -2.08026 1.06129 -3.14075 0.00049 1.03205 -2.10990 -1.03049 2.11075 2.10189 -0.00254 -2.10729 -1.03966 3.13910 1.03434 3.14145 -0.00007 0.00015 -3.14136 -3.14132 0.00047 -0.00004 -3.14143 3.14139 -0.00022 -0.00029 3.14129 -0.00003 3.14136 3.14137 -0.00043 -3.14145 0.00022 0.00016 -3.14137 -0.00003 3.14149 -3.14142 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000398 0.000077 0.008627 0.002340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.766251e-06 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 1 2 3 3 3 4 5 5 5 5 6 8 8 9 9 9 10 10 11 11 12 13 13 14 12 7 4 7 8 6 6 7 15 16 9 10 11 17 18 19 12 20 13 21 14 14 22 23 1.8286 1.2581 1.4399 1.4165 1.4255 1.3213 1.5125 1.5362 1.1052 1.1051 1.4982 1.4202 1.4208 1.1065 1.1017 1.1064 1.4029 1.0909 1.4103 1.0913 1.4077 1.414 1.095 1.093 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 4 4 7 3 6 6 6 7 7 15 4 4 5 2 2 3 3 3 10 6 6 6 17 17 18 8 8 12 8 8 13 1 1 10 11 11 14 12 12 13 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 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0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 4 4 8 8 4 4 7 7 3 3 7 7 15 15 16 16 6 6 15 15 16 16 4 4 4 5 5 5 3 3 11 11 3 3 10 10 8 8 20 20 8 8 21 21 1 1 10 10 11 11 22 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 6 2 5 2 5 10 11 10 11 5 9 4 9 4 9 4 9 2 3 2 3 2 3 17 18 19 17 18 19 12 20 12 20 13 21 13 21 1 14 1 14 14 22 14 22 13 23 13 23 12 23 12 0.0295 180.0912 179.9357 0.0106 -0.1346 -180.0597 0.4422 -179.5691 -179.4843 0.5045 -0.0585 -180.0069 0.0635 180.009 119.1813 -60.8732 -119.1121 60.8334 -179.965 -0.0408 59.1467 -120.9291 -59.0171 120.9071 120.374 -0.1895 -120.7888 -59.5671 179.8694 59.2701 180.0005 0.0055 0.0117 -179.9833 -179.9615 0.0235 0.0271 -179.9879 179.9937 -0.0363 -0.0114 179.9586 -0.0437 179.9425 179.9714 -0.0424 -180.0096 0.015 0.0206 -179.9549 0.0204 179.9957 -179.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.57279999999992 AuxInfo=1/0/N:9,13,14,11,5,10,6,12,8,7,1,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:23ClO1NN2CC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;;s4s5;s2s3s5;s3;s6;s8;s8;s1s10;s11;s12s13;s5;s5;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.801683 0.000000 5.118319 2.371293 0.000000 5.412644 3.505535 1.377620 0.000000 7.334742 2.429211 2.299318 2.336849 0.000000 6.672712 3.507276 2.148478 1.294654 1.492193 0.000000 6.352625 1.219379 1.403671 2.324668 1.501390 2.313813 0.000000 4.007466 2.943600 1.385633 2.431893 3.644646 3.474981 2.454725 0.000000 7.641600 4.908039 3.593335 2.460873 2.606852 1.488046 3.755019 4.853280 0.000000 2.703733 4.248438 2.416869 2.914987 4.664524 4.144692 3.673335 1.399711 5.320148 0.000000 4.510851 2.874057 2.415659 3.647978 4.341235 4.523571 2.927968 1.399628 5.961827 2.415969 0.000000 1.721058 5.192323 3.691153 4.288522 5.971389 5.526170 4.839990 2.424291 6.698393 1.394801 2.789793 0.000000 3.999970 4.143849 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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 H 1S|2S|16 H 1S|2S|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 0.74381 1.22405 0.97431 1.00992 1.08753 0.92284 1.79661 1.79084 1.80159 0.22733 0.22777 0.22760 0.85084 0.77777 0.90676 0.80633 0.68858 0.94551 1.13245 0.85921 0.97388 0.83653 1.31423 1.06493 1.02687 0.40829 0.21620 0.34962 1.15914 0.83094 0.83061 0.70606 0.99819 0.94848 1.16079 0.12947 0.10704 0.41662 1.15993 0.83005 0.90661 0.78391 0.98137 0.99370 0.89900 0.03388 0.15337 0.26623 1.17409 0.81414 0.72708 0.65740 0.92088 0.89244 0.94557 0.17598 0.08251 0.27292 1.17436 0.81414 0.77334 0.31956 0.88920 0.90455 0.78078 -0.03118 0.01277 0.16785 1.17444 0.81406 0.79139 0.20809 0.89874 0.86705 0.76339 0.09766 0.08544 0.14544 1.17427 0.81409 0.76707 0.23658 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-221.9522 -5.8576 -8.5937 40.8922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.57279999999992 AuxInfo=1/0/N:9,13,14,11,5,10,6,12,8,7,1,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:23ClO1NN2CC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;;s4s5;s2s3s5;s3;s6;s8;s8;s1s10;s11;s12s13;s5;s5;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.178254 0.000000 5.226613 2.397340 0.000000 5.305479 3.590632 1.439886 0.000000 7.448480 2.516301 2.336753 2.361148 0.000000 6.619966 3.616227 2.227315 1.321318 1.512537 0.000000 6.589152 1.258095 1.416471 2.376315 1.536203 2.381053 0.000000 4.103499 3.081672 1.425482 2.458241 3.745202 3.554165 2.567664 0.000000 7.403684 5.051955 3.668067 2.460010 2.681974 1.498221 3.847610 4.897769 0.000000 2.782231 4.478959 2.448130 2.787218 4.716890 4.091450 3.809157 1.420246 5.166676 0.000000 4.633765 2.967435 2.475085 3.771477 4.510620 4.701558 3.051971 1.420781 6.134826 2.466344 0.000000 1.828560 5.436571 3.721284 4.190146 6.043550 5.492383 4.985464 2.423244 6.554507 1.402934 2.805215 0.000000 4.101271 4.319348 3.752949 4.898238 5.899514 5.962753 4.459946 2.440928 7.336449 2.827616 1.410345 2.413979 0.000000 2.793668 5.414865 4.267246 5.095169 6.578190 6.320747 5.288463 2.841900 7.543637 2.469430 2.464814 1.407659 1.413984 0.000000 8.151289 2.880275 3.099475 3.123624 1.105180 2.195359 2.184405 4.450585 3.047336 5.440152 5.118062 6.743362 6.503440 7.234743 0.000000 8.157170 2.880082 3.099606 3.123549 1.105141 2.195783 2.184793 4.451241 3.047644 5.444146 5.115595 6.746927 6.502195 7.236111 1.775728 0.000000 8.111825 5.418203 4.282301 3.191859 3.004672 2.158010 4.288750 5.544182 1.106453 5.873206 6.722011 7.252382 7.951438 8.208781 3.452009 2.958770 0.000000 6.865244 5.745285 3.974296 2.570455 3.572484 2.145889 4.494573 4.987308 1.101665 4.944794 6.337219 6.269508 7.404524 7.402494 4.008063 4.009545 1.794366 0.000000 8.110115 5.417609 4.283700 3.194353 3.003116 2.158259 4.288325 5.545887 1.106435 5.872793 6.725590 7.252536 7.954654 8.210553 2.956684 3.449051 1.778439 1.794549 0.000000 2.924036 4.982125 2.667113 2.398341 4.649451 3.702349 4.081339 2.180566 4.522209 1.090914 3.452593 2.184087 3.918515 3.459873 5.375710 5.382045 5.255975 4.119073 5.253292 0.000000 5.725050 2.227632 2.709953 4.139351 4.272189 4.812784 2.736361 2.180981 6.304070 3.452625 1.091308 3.896510 2.182456 3.454760 4.784443 4.778715 6.817030 6.683491 6.821938 4.350562 0.000000 4.964075 4.732125 4.637281 5.878967 6.629075 6.864584 5.124116 3.431493 8.283137 3.922627 2.166690 3.409024 1.095012 2.170699 7.175462 7.172903 8.867452 8.418714 8.871412 5.013522 2.505729 0.000000 2.926333 6.426553 5.360121 6.155465 7.670077 7.398167 6.365090 3.934848 8.591464 3.455187 3.459173 2.181026 2.192469 1.092997 8.316850 8.318475 9.258862 8.398132 9.260548 4.358185 4.364562 2.519637 0.000000 1.0644799 0.3481874 0.2632394 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5123 LenP2D= 17338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.01D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1030.08399175494 -1029.98673394880 0.097257806142 -1030.27984409283 -0.293110144032 -1030.32915055403 -0.049306461197 -1030.38902657258 -0.059876018556 -1030.39142307452 -0.002396501934 -1030.39184136666 -0.000418292139 -1030.39195352507 -0.000112158416 -1030.39196325791 -0.000009732837 -1030.39209347046 -0.000130212551 -1030.39209289099 0.000000579473 -1030.39209362217 -0.000000731179 -1030.39209366457 -0.000000042402 -1030.39209371294 -0.000000048367 -1030.39209371433 -0.000000001395 -1030.39209371435 -0.000000000021 -1030.39209371438 -0.000000000030 -1030.39209371 17 1.027481175207e+03 -4.266147517637e+03 1.286400433830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43651498e+00 2.20234219e-01 3.11175597e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.025946170 0.035991135 -0.009425198 -0.019555652 -0.051952102 -0.012715503 -0.007010107 -0.030133975 -0.004291744 -0.013719238 0.033208481 0.005678418 0.000700731 0.010836417 0.002178368 0.034530612 0.010677319 0.000103283 0.020943376 0.024186168 0.005843598 -0.019350480 0.004730075 0.002627403 -0.010230631 0.002016167 0.001505621 0.003007686 0.016625790 -0.005037842 0.001369257 -0.018212868 0.009362145 0.022002772 -0.028392246 0.007862675 0.000619351 -0.000226754 -0.000876080 -0.018780954 -0.004016493 0.000846827 0.007224649 -0.005592796 -0.004541677 0.007776686 -0.006906536 0.000446452 0.007995550 -0.000033499 0.004609653 -0.000725411 0.005846688 0.001585019 0.007218067 0.002288664 -0.004977651 0.003636501 0.002985932 0.000158170 0.006316204 -0.001110085 -0.002069121 -0.002166229 -0.004634053 0.001447422 -0.005856571 0.001818570 -0.000320236 0.051952102 0.014042568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1030.41314960674 -1030.41336297994 -0.000213373197 -1030.41332837139 0.000034608550 -1030.41337144260 -0.000043071210 -1030.41337290252 -0.000001459925 -1030.41352121544 -0.000148312918 -1030.41352136589 -0.000000150452 -1030.41352125400 0.000000111895 -1030.41352144685 -0.000000192851 -1030.41352146091 -0.000000014058 -1030.41352146134 -0.000000000430 -1030.41352146141 -0.000000000076 -1030.41352146140 0.000000000011 -1030.41352146 13 1.026426948135e+03 -4.229593397839e+03 1.268825375613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698896 -18.764237 -14.086961 -14.058027 -10.026715 -9.975841 -9.968108 -9.967962 -9.942760 -9.923188 -9.918799 -9.917729 -9.917436 -9.910957 -9.177913 -7.003656 -6.989971 -6.989620 -0.991902 -0.948502 -0.827145 -0.798487 -0.753884 -0.726346 -0.701298 -0.677970 -0.659359 -0.597791 -0.571577 -0.531892 -0.508199 -0.477340 -0.460161 -0.454687 -0.429874 -0.418047 -0.400598 -0.396417 -0.393255 -0.385456 -0.384712 -0.381873 -0.360174 -0.344738 -0.339872 -0.326066 -0.322548 -0.290486 -0.273643 -0.265478 -0.257842 -0.224046 -0.223725 -0.202880 -0.082268 -0.062657 -0.044661 -0.013594 -0.006352 0.047240 0.070083 0.094507 0.097123 0.101090 0.112160 0.128538 0.133971 0.143321 0.146292 0.155748 0.163360 0.182698 0.183246 0.186664 0.189309 0.201065 0.215061 0.239387 0.250876 0.253834 0.263025 0.269999 0.272170 0.282603 0.286988 0.312198 0.316722 0.328697 0.329825 0.335487 0.358001 0.358561 0.363335 0.384843 0.386055 0.388218 0.400314 0.408321 0.412254 0.426059 0.436839 0.456777 0.471067 0.474761 0.477234 0.499495 0.504180 0.520715 0.566412 0.591785 0.595932 0.611984 0.616884 0.626579 0.634713 0.640055 0.688959 0.697167 0.698566 0.737057 0.777874 0.779318 0.786274 0.815552 0.841204 0.879755 0.890554 0.908164 0.923892 0.969387 0.976077 0.981803 1.022369 1.040998 1.052898 1.076311 1.079335 1.107046 1.147815 1.192054 1.256083 1.300892 1.316880 1.342819 1.407291 1.441730 1.469536 1.687458 5.878744 5.912375 5.915887 8.813822 22.265197 22.380581 22.445074 22.528966 22.559825 22.604856 22.624122 22.633517 22.684441 22.765518 31.471436 31.492685 41.537078 217.715338 137.016895 29.117098 22.044594 22.046709 15.957088 15.955164 15.956524 15.956424 15.953853 15.955732 15.955696 15.953352 15.955049 15.954469 21.398090 20.479102 20.497492 20.497547 2.115939 2.442947 1.799657 2.106432 2.223467 1.764077 1.590992 1.782209 1.824995 1.624664 1.589518 1.728256 1.623351 1.502184 1.031540 1.237348 1.511984 1.480182 1.652172 1.065482 1.587257 1.162026 1.532322 1.714145 1.589698 1.234349 1.505484 1.702959 1.582201 1.708296 2.015602 2.390131 1.479328 1.649129 2.344784 1.667487 1.815932 1.682676 1.528032 2.672240 2.047598 2.100651 1.369951 1.397707 1.845719 1.440948 1.288801 1.500000 1.336034 1.424158 1.015166 1.585341 1.627049 1.385361 1.613152 1.177388 1.885451 1.259882 1.256117 1.146901 1.286457 1.996374 1.430666 1.723630 1.592600 1.323043 1.425087 1.481101 1.343288 1.354551 1.671378 2.274344 1.672046 1.416062 1.765817 1.780593 1.285580 2.467601 1.553812 1.717213 2.369833 2.493257 2.564342 1.355643 1.500473 2.741577 2.699985 2.221467 3.181964 2.857923 2.068939 2.119134 2.476185 2.181321 2.821721 2.472813 2.632533 2.221896 2.669965 3.130850 2.604763 2.262918 2.612629 2.608553 2.809640 2.779701 2.772800 2.985643 2.768935 2.955486 2.910222 2.962737 2.845162 2.851865 2.880521 2.519767 2.898290 2.610074 3.218195 2.700641 2.936076 3.263150 2.690220 2.775550 2.888648 2.767112 3.977264 3.412593 3.613681 5.089233 16.519436 16.527595 16.568642 34.859080 57.409414 57.416892 57.406565 57.405830 57.407639 57.394148 57.378227 57.393504 57.398193 57.382784 80.089177 80.050043 105.843934 561.922362 1.026426948135D+03 PT984S 2017-05-30T17:15:41.000+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 Cl O N N C C C C C C C C C C H H H H H H H H H -0.009993 -0.182211 -0.287330 -0.008061 -0.663021 0.194637 0.154282 0.517455 -0.746890 -0.381320 -0.355282 -0.126102 -0.214999 -0.233385 0.283488 0.281162 0.233729 0.255708 0.233940 0.283262 0.278187 0.238182 0.254564 0.00000 -9.97584 -9.96811 -9.96796 -9.94276 -9.92319 -9.91880 -9.91773 -9.91744 -9.91096 -9.17791 -7.00366 -6.98997 -6.98962 -0.99190 -0.94850 -0.82714 -0.79849 -0.75388 -0.72635 -0.70130 -0.67797 -0.65936 -0.59779 -0.57158 -0.53189 -0.50820 -0.47734 -0.46016 -0.45469 -0.42987 -0.41805 -0.40060 -0.39642 -0.39326 -0.38546 -0.38471 -0.38187 -0.36017 -0.34474 -0.33987 -0.32607 -0.32255 -0.29049 -0.27364 -0.26548 -0.25784 -0.22405 -0.22373 -0.20288 -0.08227 -0.06266 -0.04466 -0.01359 -0.00635 0.04724 0.07008 0.09451 0.09712 0.10109 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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 H 1S 2S 16 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|16 H 1S|2S|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 0.74383 1.22402 0.97458 1.01040 1.08710 0.93017 1.79752 1.78757 1.80247 0.22773 0.22852 0.22795 0.85659 0.72966 0.91307 0.86333 0.67979 0.98494 1.13253 0.85916 0.97601 0.85795 1.31016 1.04044 1.02479 0.42996 0.22075 0.37366 1.15927 0.83089 0.83180 0.74759 0.97927 0.91076 1.15893 0.14214 0.09405 0.43423 1.16007 0.82992 0.91448 0.81531 0.99068 0.94947 0.88022 0.05213 0.15672 0.28926 1.17417 0.81416 0.72437 0.69531 0.90831 0.87032 0.94357 0.17712 0.07148 0.26649 1.17444 0.81415 0.77686 0.33814 0.87822 0.90887 0.75449 -0.04092 -0.02112 0.17855 1.17454 0.81411 0.79126 0.23960 0.87679 0.85747 0.74858 0.08409 0.06652 0.16190 1.17438 0.81411 0.76797 0.29212 0.79835 0.96000 0.81936 -0.08629 -0.19051 0.20826 1.17417 0.81436 0.72547 0.71346 0.91640 0.89817 0.92934 0.20432 0.17263 0.20533 1.17431 0.81404 0.74771 0.55166 0.90691 0.94293 0.78939 -0.01093 0.20573 0.22696 1.17434 0.81412 0.75033 0.55446 0.92586 0.93407 0.77042 0.05545 0.14741 0.23938 1.17451 0.81394 0.74931 0.65799 0.90292 0.80245 0.82449 -0.05901 -0.06057 0.25396 1.17442 0.81412 0.75648 0.53092 0.92034 0.93239 0.75045 -0.01320 0.08736 0.24498 1.17437 0.81412 0.75283 0.52942 0.94754 0.89237 0.78034 0.16705 -0.03243 0.23494 0.49959 0.22192 0.49960 0.22182 0.50486 0.25839 0.50524 0.23717 0.50487 0.25848 0.50583 0.18901 0.50600 0.18914 0.51457 0.25249 0.51143 0.23117 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 Cl O N N C C C C C C C C C C H H H H H H H H H -0.069224 -0.225409 -0.288929 -0.038278 -0.645303 0.238311 0.185142 0.442256 -0.753643 -0.348705 -0.365834 -0.059983 -0.198267 -0.260557 0.278493 0.278586 0.236742 0.257587 0.236649 0.305157 0.304864 0.232946 0.257399 0.00000 1.63911125e+00 2.74730011e-01 -3.34498513e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1662 0.6983 -0.0850 4.2252 -69.9479 -95.5908 -89.6246 13.8295 -0.0861 -0.3520 15.1065 -10.5364 -4.5701 13.8295 -0.0861 -0.3520 123.4606 -27.4637 -24.5606 12.1437 -27.2077 -7.0795 32.3201 -16.4416 -7.9370 1.2967 -3350.8284 -1377.5794 -111.8695 304.9594 44.1222 271.9768 -10.6694 49.5625 -8.8434 -841.1902 -633.2366 -248.4123 -7.6963 15.2724 48.7026 0 -1030.4135215 9.063E-9 1.313E-4 11.2313051,-7.833523,-3.3977822,10.2818596,-0.064035,-0.2616914 C01 [X(C10H9Cl1N2O1)] 1.6391113 0.27473 -0.0334499 @ 0.000142592 -0.000213409 -0.000001924 -0.000168944 -0.000119930 -0.000047112 0.000117456 0.000383685 0.000021195 -0.000024130 -0.000438895 -0.000165411 0.000020879 0.000114342 -0.000182883 0.000095804 0.000225784 0.000107668 0.000302782 -0.000102433 0.000181741 -0.000305610 0.000045433 0.000026429 -0.000098366 -0.000106023 0.000034427 -0.000085686 0.000068335 0.000014063 -0.000001529 -0.000170259 -0.000002909 -0.000151854 0.000374512 -0.000015298 -0.000031927 0.000207624 -0.000002800 -0.000007187 -0.000228485 -0.000019089 0.000040252 -0.000027073 0.000003893 0.000004522 -0.000011458 0.000016983 0.000066931 0.000029187 0.000012787 0.000007980 0.000022552 -0.000000280 0.000033220 0.000015119 -0.000014595 0.000004980 -0.000039145 0.000026180 0.000069958 -0.000001641 -0.000038830 -0.000009694 -0.000035085 0.000034128 -0.000022431 0.000007264 0.000011638 199.57279999999992 AuxInfo=1/0/N:9,13,14,11,5,10,6,12,8,7,1,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:23ClO1NN2CC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;;s4s5;s2s3s5;s3;s6;s8;s8;s1s10;s11;s12s13;s5;s5;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000066656 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.57279999999992 0 1 AuxInfo=1/0/N:9,13,14,11,5,10,6,12,8,7,1,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:23ClO1NN2CC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;;s4s5;s2s3s5;s3;s6;s8;s8;s1s10;s11;s12s13;s5;s5;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26292.inp" -scrdir="/scratch/" chk=000066656-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 000066656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000445 0.000134 0.018018 0.006438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.752431e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.9275658196 166 384 166 54 54 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 23 23 23 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 0 199.57279999999992 AuxInfo=1/0/N:9,13,14,11,5,10,6,12,8,7,1,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:23ClO1NN2CC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;;s4s5;s2s3s5;s3;s6;s8;s8;s1s10;s11;s12s13;s5;s5;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.178254 0.000000 5.226613 2.397339 0.000000 5.305480 3.590631 1.439886 0.000000 7.448480 2.516301 2.336752 2.361147 0.000000 6.619967 3.616226 2.227315 1.321317 1.512537 0.000000 6.589152 1.258094 1.416470 2.376314 1.536203 2.381053 0.000000 4.103499 3.081671 1.425482 2.458242 3.745202 3.554165 2.567663 0.000000 7.403684 5.051955 3.668068 2.460010 2.681974 1.498222 3.847610 4.897769 0.000000 2.782231 4.478959 2.448131 2.787219 4.716889 4.091450 3.809156 1.420246 5.166677 0.000000 4.633765 2.967435 2.475085 3.771477 4.510620 4.701558 3.051971 1.420781 6.134826 2.466344 0.000000 1.828559 5.436571 3.721285 4.190147 6.043550 5.492384 4.985464 2.423245 6.554507 1.402935 2.805215 0.000000 4.101271 4.319348 3.752949 4.898238 5.899514 5.962753 4.459945 2.440928 7.336450 2.827617 1.410345 2.413980 0.000000 2.793668 5.414866 4.267246 5.095170 6.578190 6.320747 5.288463 2.841900 7.543637 2.469430 2.464814 1.407659 1.413985 0.000000 8.151289 2.880275 3.099474 3.123624 1.105181 2.195359 2.184405 4.450586 3.047336 5.440152 5.118063 6.743363 6.503440 7.234744 0.000000 8.157169 2.880081 3.099605 3.123548 1.105141 2.195783 2.184793 4.451241 3.047645 5.444146 5.115594 6.746927 6.502195 7.236111 1.775727 0.000000 8.111825 5.418202 4.282301 3.191858 3.004672 2.158010 4.288751 5.544182 1.106453 5.873206 6.722011 7.252382 7.951438 8.208781 3.452009 2.958770 0.000000 6.865243 5.745285 3.974296 2.570455 3.572484 2.145890 4.494573 4.987308 1.101665 4.944794 6.337219 6.269508 7.404524 7.402494 4.008063 4.009545 1.794366 0.000000 8.110116 5.417609 4.283701 3.194353 3.003116 2.158259 4.288326 5.545888 1.106435 5.872793 6.725591 7.252537 7.954655 8.210553 2.956684 3.449052 1.778439 1.794549 0.000000 2.924036 4.982125 2.667114 2.398342 4.649451 3.702349 4.081339 2.180566 4.522209 1.090914 3.452593 2.184087 3.918516 3.459873 5.375711 5.382045 5.255975 4.119073 5.253293 0.000000 5.725050 2.227632 2.709953 4.139351 4.272189 4.812784 2.736361 2.180980 6.304071 3.452625 1.091309 3.896511 2.182456 3.454760 4.784443 4.778714 6.817030 6.683491 6.821939 4.350563 0.000000 4.964075 4.732125 4.637282 5.878967 6.629075 6.864584 5.124116 3.431493 8.283137 3.922627 2.166691 3.409025 1.095012 2.170699 7.175463 7.172903 8.867453 8.418714 8.871413 5.013522 2.505729 0.000000 2.926333 6.426553 5.360121 6.155466 7.670076 7.398167 6.365090 3.934849 8.591464 3.455187 3.459173 2.181027 2.192469 1.092997 8.316851 8.318475 9.258862 8.398132 9.260549 4.358185 4.364562 2.519637 0.000000 C10H9ClN2O 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 0 199.57279999999992 AuxInfo=1/0/N:9,13,14,11,5,10,6,12,8,7,1,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:23ClO1NN2CC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;;s4s5;s2s3s5;s3;s6;s8;s8;s1s10;s11;s12s13;s5;s5;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0644799 0.3481874 0.2632394 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= 5671 NPrTT= 28761 LenC2= 5123 LenP2D= 17338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.01D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1030.12066489726 -1029.95949955594 0.161165341313 -1030.30886042967 -0.349360873726 -1030.36256069374 -0.053700264066 -1030.40775719936 -0.045196505624 -1030.41285634423 -0.005099144865 -1030.41338692122 -0.000530576997 -1030.41347896025 -0.000092039029 -1030.41349228078 -0.000013320531 -1030.41355290969 -0.000060628906 -1030.41355230252 0.000000607165 -1030.41355314857 -0.000000846050 -1030.41355313624 0.000000012338 -1030.41355319392 -0.000000057682 -1030.41355319540 -0.000000001479 -1030.41355319553 -0.000000000129 -1030.41355319552 0.000000000008 -1030.41355319554 -0.000000000018 -1030.41355320 18 1.026426861304e+03 -4.229593252369e+03 1.268825272049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503099. IVT= 103860 IEndB= 103860 NGot= 4160749568 MDV= 4064575118 LenX= 4064575118 LenY= 4064547121 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749168 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406224. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.40D-15 1.39D-09 XBig12= 4.21D+02 1.49D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.40D-15 1.39D-09 XBig12= 1.12D+02 3.04D+00. 69 vectors produced by pass 2 Test12= 8.40D-15 1.39D-09 XBig12= 4.86D-01 9.65D-02. 69 vectors produced by pass 3 Test12= 8.40D-15 1.39D-09 XBig12= 3.29D-04 2.02D-03. 56 vectors produced by pass 4 Test12= 8.40D-15 1.39D-09 XBig12= 8.35D-08 3.30D-05. 11 vectors produced by pass 5 Test12= 8.40D-15 1.39D-09 XBig12= 9.77D-12 2.71D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.39D-09 XBig12= 1.29D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 345 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.373 -2.569 148.869 0.063 -0.065 59.942 358.876 15.390 306.988 0.218 -0.137 92.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT707.800S 2017-05-30T17:17:18.000+02:00 -100.69889 -18.76425 -14.08697 -14.05802 -10.02673 -9.97583 -9.96812 -9.96797 -9.94276 -9.92318 -9.91880 -9.91773 -9.91744 -9.91096 -9.17791 -7.00365 -6.98997 -6.98962 -0.99191 -0.94851 -0.82714 -0.79849 -0.75388 -0.72635 -0.70130 -0.67797 -0.65936 -0.59779 -0.57158 -0.53189 -0.50820 -0.47734 -0.46016 -0.45469 -0.42988 -0.41805 -0.40060 -0.39642 -0.39326 -0.38546 -0.38471 -0.38187 -0.36017 -0.34474 -0.33987 -0.32607 -0.32255 -0.29049 -0.27364 -0.26548 -0.25784 -0.22405 -0.22373 -0.20288 -0.08227 -0.06266 -0.04466 -0.01360 -0.00636 0.04724 0.07009 0.09451 0.09712 0.10110 0.11217 0.12854 0.13396 0.14332 0.14631 0.15574 0.16334 0.18264 0.18324 0.18666 0.18930 0.20105 0.21506 0.23941 0.25078 0.25383 0.26303 0.27000 0.27217 0.28256 0.28694 0.31218 0.31668 0.32869 0.32982 0.33547 0.35800 0.35857 0.36336 0.38482 0.38605 0.38820 0.40030 0.40836 0.41227 0.42606 0.43686 0.45679 0.47105 0.47477 0.47724 0.49948 0.50416 0.52072 0.56642 0.59181 0.59593 0.61204 0.61692 0.62660 0.63472 0.64001 0.68894 0.69717 0.69859 0.73705 0.77787 0.77930 0.78632 0.81552 0.84120 0.87975 0.89056 0.90816 0.92386 0.96936 0.97609 0.98180 1.02235 1.04101 1.05281 1.07631 1.07931 1.10707 1.14775 1.19205 1.25610 1.30087 1.31686 1.34280 1.40729 1.44172 1.46954 1.68745 5.87877 5.91239 5.91589 8.81384 22.26519 22.38058 22.44507 22.52896 22.55982 22.60486 22.62413 22.63351 22.68443 22.76551 31.47144 31.49269 41.53706 217.71534 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 Cl O N N C C C C C C C C C C H H H H H H H H H -0.069198 -0.225316 -0.288851 -0.038288 -0.645315 0.238424 0.184953 0.442012 -0.753602 -0.348692 -0.365733 -0.059977 -0.198254 -0.260567 0.278501 0.278595 0.236716 0.257574 0.236624 0.305157 0.304886 0.232947 0.257403 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 Cl O N N C C C C C C C C C C -0.069198 -0.225316 -0.288851 -0.038288 -0.088219 0.238424 0.184953 0.442012 -0.022688 -0.043535 -0.060847 -0.059977 0.034692 -0.003165 0.00000 1.57846509e+00 -5.21328703e-01 -3.53720599e-03 2.03372514e+02 -2.56890453e+00 1.48868827e+02 6.26359584e-02 -6.50004063e-02 5.99415278e+01 -5.7128 -3.8850 0.0016 0.0021 0.0030 7.0022 38.6148 81.4623 108.2819 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.6120 81.4606 108.2819 138.2154 143.8903 182.6227 221.5813 232.2532 271.3829 349.3916 353.8040 369.1387 407.7137 441.7340 446.8555 547.9152 552.1185 573.5407 600.4720 646.5363 690.4372 716.6856 772.3989 790.0319 892.4245 892.5293 905.9352 913.4716 963.2440 979.9772 989.6038 990.6182 1031.0893 1038.5499 1073.0327 1099.9200 1125.0502 1148.1578 1181.3289 1193.3335 1281.8907 1310.6472 1360.5991 1379.3927 1402.9967 1405.0191 1437.7534 1453.2817 1458.2058 1472.9500 1569.6965 1587.6425 1607.2108 1642.4102 2980.4183 3018.2457 3055.1957 3071.3484 3111.4479 3147.9820 3179.3452 3194.7070 3199.9225 6.4844 3.8213 6.3973 2.5488 1.1741 5.4477 8.3635 3.9216 4.4668 4.0054 5.2235 5.6045 8.4876 2.5435 2.8547 4.9034 4.8283 5.5264 5.3996 7.0774 2.4135 8.6824 5.8728 1.3680 2.6890 2.2132 1.3671 1.4298 6.3279 5.7118 1.3154 2.1597 1.5015 4.6118 2.0045 1.5889 1.2741 4.7009 1.1026 1.5322 1.5302 2.8915 3.0918 7.8584 1.4634 1.1073 2.9424 1.1253 1.0461 2.8611 6.4998 6.1131 6.6242 12.1296 1.0379 1.0619 1.0971 1.0995 1.0984 1.0887 1.0951 1.0956 1.0928 0.0057 0.0149 0.0442 0.0287 0.0143 0.1070 0.2419 0.1246 0.1938 0.2881 0.3852 0.4500 0.8313 0.2924 0.3358 0.8673 0.8672 1.0711 1.1471 1.7430 0.6779 2.6275 2.0643 0.5031 1.2618 1.0388 0.6611 0.7029 3.4593 3.2319 0.7590 1.2487 0.9406 2.9307 1.3598 1.1326 0.9501 3.6512 0.9066 1.2856 1.4815 2.9265 3.3722 8.8097 1.6972 1.2879 3.5836 1.4003 1.3106 3.6573 9.4358 9.0785 10.0816 19.2779 5.4322 5.6998 6.0335 6.1109 6.2654 6.3568 6.5220 6.5883 6.5930 0.9712 4.6391 2.0031 5.0566 1.2132 0.0830 1.2341 2.1481 0.4524 2.8994 6.7594 0.7650 11.0865 3.0555 3.0933 0.0515 9.7083 13.5420 0.2489 4.1531 24.8359 55.3804 7.0073 60.6349 10.7466 6.0706 12.5542 16.8800 19.6562 6.0818 3.2220 13.4983 7.1721 41.7109 24.4896 15.9211 0.1132 90.9070 2.7438 18.1001 12.8933 107.1525 26.2233 1.5096 19.5312 42.7509 29.4141 10.7325 18.9424 193.9393 37.2625 16.2855 160.9887 258.7677 23.3836 0.5050 12.9764 1.1772 8.0545 10.5692 3.1369 5.7057 3.4394 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 0.32 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 -0.07 0.00 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 -0.01 0.00 0.00 -0.26 0.00 0.00 -0.15 -0.07 -0.11 0.22 0.07 0.11 0.22 0.06 0.12 -0.16 0.00 0.00 -0.35 -0.06 -0.12 -0.16 0.00 0.00 0.13 0.00 0.00 -0.27 0.00 0.00 -0.37 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.21 0.00 0.00 0.19 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.00 0.18 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 -0.16 0.15 0.02 -0.26 -0.14 -0.02 -0.26 -0.24 -0.04 -0.34 0.00 0.00 0.05 0.24 0.04 -0.34 0.00 0.00 0.28 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 0.00 -0.31 0.22 -0.13 0.00 0.14 0.03 0.00 -0.02 0.11 0.00 -0.13 0.08 0.00 -0.02 -0.09 0.00 -0.14 -0.04 0.00 0.05 0.02 0.00 -0.01 0.14 0.00 -0.31 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