Gaussian 09 GINC-KIMIK2133 CBGUSER 000035645 EM64L-G09RevD.01 5-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 243.88559999999995 0 1 AuxInfo=1/0/N:10,9,11,12,8,3,4,1,2,6,5,7/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,10.2,11.2,12.2/rA:15ClClClClN2N2N2CC3CC3C3HHH/rB:;;;;;;s1s2;s5s6s8;s8;s3s6s7;s4s5s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16787.inp" -scrdir="/scratch/" chk=000035645.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 000035645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 35 14 14 14 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 2 2 2 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 7 8 8 10 10 10 8 8 11 12 9 12 9 11 11 12 9 10 13 14 15 1.8159 1.8158 1.7081 1.7081 1.3427 1.3428 1.343 1.3428 1.3428 1.3428 1.4907 1.5477 1.0966 1.0967 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 1 1 1 2 2 9 5 5 6 8 8 8 13 13 14 3 3 6 4 4 5 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 11 12 2 9 10 9 10 10 6 8 8 13 14 15 14 15 15 6 7 7 5 7 7 113.3673 113.3665 113.366 107.268 110.0934 105.8413 110.0939 105.8603 117.1625 126.6269 116.6891 116.684 111.068 111.0722 111.9616 107.1553 107.6868 107.6823 116.688 116.6769 126.6352 116.69 116.6719 126.6381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 11 11 9 9 12 12 11 11 1 1 2 2 10 10 1 1 1 2 2 2 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 12 9 9 11 11 11 11 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 8 4 7 5 8 3 7 3 6 4 5 5 6 5 6 5 6 13 14 15 13 14 15 13 14 15 -0.0099 179.9901 179.9676 0.0114 0.0087 -179.9913 179.98 -0.0087 -179.9788 0.0099 -179.9676 -0.0114 -120.9559 59.0441 120.9843 -59.0157 0.0012 -179.9988 -177.2578 63.5871 -56.8339 -63.5929 177.252 56.831 59.5826 -59.5726 -179.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 15 15 15 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= 4465 NPrTT= 21167 LenC2= 3851 LenP2D= 12234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.60D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00889 0.01615 0.02447 0.02449 0.02449 0.02449 0.02460 0.05639 0.05658 0.05822 0.07885 0.14574 0.16000 0.16153 0.16302 0.17950 0.20485 0.24907 0.24966 0.24999 0.25000 0.25000 0.25065 0.25349 0.27113 0.27632 0.30888 0.33801 0.34053 0.34118 0.34252 0.34932 0.51552 0.51866 0.55039 0.56569 0.56605 0.59470 RFO step: Lambda=-4.69983158D-06. 1 2 3 0.00106316 0.00000218 0.00000000 0.00000210 0.00000123 0.00000123 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.56541 3.56534 3.38144 3.38428 2.58239 2.56478 2.58454 2.55047 2.57206 2.55624 2.88575 2.87154 2.08282 2.08282 2.08045 1.99807 1.99995 1.98052 1.89344 1.86534 1.90649 1.86542 1.90650 2.02268 2.17356 2.03960 2.07002 1.92148 1.92149 1.90871 1.89062 1.91070 1.91071 2.04482 2.03115 2.20721 2.03782 2.03831 2.20706 0.00036 -3.14122 -3.14058 -0.00093 0.00031 -3.14130 -3.14135 -0.00055 3.14088 0.00008 3.14038 0.00073 -2.12915 1.01245 2.12950 -1.01208 0.00013 -3.14145 -3.13426 1.06572 -1.03428 -1.06575 3.13422 1.03423 1.04165 -1.04157 -3.14156 -0.00009 -0.00008 0.00039 0.00046 0.00002 -0.00022 -0.00022 -0.00070 0.00021 -0.00023 -0.00093 0.00008 0.00008 0.00008 -0.00006 0.00002 0.00028 -0.00014 0.00001 0.00010 -0.00011 0.00009 -0.00010 0.00001 -0.00022 0.00015 0.00008 0.00021 0.00021 0.00003 -0.00019 -0.00013 -0.00013 0.00018 -0.00016 -0.00002 -0.00004 -0.00006 0.00009 -0.00003 -0.00003 -0.00007 0.00007 -0.00002 -0.00002 -0.00002 0.00004 0.00005 -0.00001 0.00009 -0.00005 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00007 0.00004 0.00005 -0.00004 -0.00007 -0.00005 0.00001 -0.00002 0.00000 0.00071 0.00071 0.00159 0.00169 0.00015 -0.00036 0.00012 -0.00075 0.00011 -0.00032 -0.00003 -0.00061 -0.00005 -0.00005 -0.00013 -0.00027 -0.00026 -0.00059 -0.00055 -0.00014 0.00001 -0.00014 0.00001 0.00073 0.00001 -0.00052 0.00051 -0.00005 -0.00005 0.00058 -0.00008 -0.00020 -0.00020 -0.00017 -0.00041 0.00059 -0.00036 -0.00016 0.00052 0.00005 0.00005 0.00017 -0.00013 0.00004 0.00004 0.00004 -0.00008 -0.00011 0.00001 -0.00019 0.00011 -0.00039 -0.00038 0.00038 0.00038 0.00000 0.00000 0.00024 0.00041 0.00033 -0.00041 -0.00024 -0.00033 -0.00008 0.00008 0.00000 -0.00047 -0.00046 0.00070 0.00089 0.00002 -0.00022 -0.00043 -0.00100 0.00034 -0.00030 -0.00286 0.00046 0.00028 0.00028 -0.00008 0.00024 0.00116 -0.00041 0.00015 0.00058 -0.00052 0.00053 -0.00052 -0.00016 -0.00102 0.00092 0.00009 0.00139 0.00138 -0.00036 -0.00091 -0.00076 -0.00076 0.00088 -0.00055 -0.00033 -0.00007 -0.00027 0.00035 -0.00118 -0.00129 -0.00336 0.00305 -0.00103 -0.00092 -0.00093 0.00184 0.00246 -0.00030 0.00404 -0.00237 0.00038 0.00027 -0.00033 -0.00043 0.00005 -0.00005 0.00055 -0.00006 0.00025 0.00012 -0.00049 -0.00018 0.00030 -0.00031 0.00000 0.00025 0.00025 0.00229 0.00258 0.00017 -0.00058 -0.00031 -0.00175 0.00045 -0.00062 -0.00289 -0.00015 0.00023 0.00023 -0.00021 -0.00003 0.00090 -0.00100 -0.00040 0.00045 -0.00051 0.00039 -0.00052 0.00057 -0.00100 0.00040 0.00060 0.00133 0.00133 0.00022 -0.00100 -0.00096 -0.00097 0.00071 -0.00097 0.00026 -0.00043 -0.00044 0.00087 -0.00113 -0.00123 -0.00319 0.00292 -0.00099 -0.00088 -0.00089 0.00177 0.00235 -0.00029 0.00385 -0.00226 -0.00001 -0.00011 0.00005 -0.00005 0.00004 -0.00005 0.00080 0.00036 0.00058 -0.00029 -0.00073 -0.00051 0.00021 -0.00023 0.00000 3.56565 3.56559 3.38372 3.38686 2.58256 2.56420 2.58423 2.54872 2.57251 2.55562 2.88286 2.87139 2.08305 2.08304 2.08024 1.99804 2.00084 1.97952 1.89304 1.86579 1.90597 1.86581 1.90599 2.02325 2.17256 2.04000 2.07062 1.92281 1.92282 1.90894 1.88962 1.90974 1.90975 2.04553 2.03019 2.20747 2.03738 2.03787 2.20793 -0.00077 3.14073 3.13942 0.00199 -0.00068 3.14101 3.14095 0.00122 -3.13996 -0.00021 -3.13896 -0.00153 -2.12916 1.01235 2.12955 -1.01213 0.00018 -3.14150 -3.13346 1.06607 -1.03370 -1.06604 3.13349 1.03372 1.04186 -1.04179 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000928 0.000192 0.004388 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.050899e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 5 6 6 7 7 8 8 10 10 10 8 8 11 12 9 12 9 11 11 12 9 10 13 14 15 1.8867 1.8867 1.7894 1.7909 1.3665 1.3572 1.3677 1.3497 1.3611 1.3527 1.5271 1.5196 1.1022 1.1022 1.1009 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 9 9 11 1 1 1 2 2 9 5 5 6 8 8 8 13 13 14 3 3 6 4 4 5 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 11 12 2 9 10 9 10 10 6 8 8 13 14 15 14 15 15 6 7 7 5 7 7 114.481 114.5884 113.4753 108.4864 106.8763 109.2336 106.8807 109.2346 115.891 124.536 116.8607 118.6033 110.0927 110.0931 109.3613 108.3245 109.4752 109.4758 117.1595 116.3765 126.464 116.7583 116.7863 126.4553 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 12 12 9 9 11 11 9 9 12 12 11 11 1 1 2 2 10 10 1 1 1 2 2 2 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 12 9 9 11 11 11 11 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 8 4 7 5 8 3 7 3 6 4 5 5 6 5 6 5 6 13 14 15 13 14 15 13 14 0.0207 180.0214 180.058 -0.0534 0.0176 180.0169 180.0141 -0.0315 -180.0409 0.0045 -180.0697 0.0418 -121.9913 58.0093 122.0114 -57.988 0.0077 -179.9917 -179.5796 61.0611 -59.2598 -61.0631 179.5776 59.2568 59.682 -59.6773 -DE/DX = 0.0|-DE/DX = 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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.88559999999995 AuxInfo=1/0/N:10,9,11,12,8,3,4,1,2,6,5,7/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,10.2,11.2,12.2/rA:15ClClClClN2N2N2CC3CC3C3HHH/rB:;;;;;;s1s2;s5s6s8;s8;s3s6s7;s4s5s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 2.924400 0.000000 5.407469 5.407507 0.000000 6.194486 6.194451 5.202427 0.000000 3.719905 3.720089 4.389224 2.604111 0.000000 3.102991 3.102681 2.603992 4.389190 2.399660 0.000000 5.089813 5.089897 2.603855 2.603808 2.399615 2.399550 0.000000 1.815877 1.815810 5.015842 5.015798 2.413124 2.413287 4.171869 0.000000 2.716525 2.716476 3.820364 3.820218 1.342741 1.343014 2.681175 1.490694 0.000000 2.688361 2.688638 6.385842 5.143043 2.805960 3.805668 5.069115 1.547737 2.593107 0.000000 4.320521 4.320434 1.708089 3.820037 2.681135 1.342758 1.342777 3.613028 2.244357 4.836677 0.000000 4.754299 4.754561 3.820031 1.708134 1.342820 2.681057 1.342753 3.612941 2.244190 4.148768 2.244148 0.000000 3.689483 2.907408 6.621811 4.838132 2.776792 4.139885 5.076888 2.195087 2.882591 1.096644 5.020425 4.048183 0.000000 2.907067 3.689759 6.621657 4.838208 2.776703 4.139941 5.076774 2.195182 2.882609 1.096699 5.020374 4.047998 1.764900 0.000000 2.856921 2.857280 7.218082 6.229559 3.893223 4.614092 6.105742 2.206251 3.528769 1.096609 5.757043 5.235325 1.770849 1.770842 0.000000 0.6682533 0.3902048 0.2889143 -14.07031 -14.06718 -10.07368 -10.07143 -10.04722 -10.04594 -9.91873 -9.23347 -9.23037 -9.19982 -9.19980 -7.05910 -7.05602 -7.04614 -7.04363 -7.04305 -7.04049 -7.02601 -7.02599 -7.01179 -7.01178 -7.01097 -7.01096 -1.03385 -0.92499 -0.92080 -0.85651 -0.83420 -0.83194 -0.76833 -0.70754 -0.67265 -0.64572 -0.58299 -0.57126 -0.49893 -0.48959 -0.45441 -0.44812 -0.44313 -0.40556 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 14 H 1S 2S 15 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22399 0.97461 1.01105 1.08938 0.91981 1.79959 1.79910 1.78892 0.22751 0.22753 0.22855 0.88406 0.87825 0.74668 0.88011 0.85903 0.62116 0.74385 1.22399 0.97461 1.01105 1.08938 0.91981 1.79959 1.79910 1.78893 0.22750 0.22753 0.22855 0.88408 0.87820 0.74672 0.88009 0.85895 0.62118 0.74385 1.22398 0.97509 1.00876 1.10620 0.89209 1.80010 1.78726 1.80076 0.22653 0.22764 0.22719 0.90101 0.73636 0.90072 0.83270 0.58147 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20.8203 0.0016 -11.5650 7.4767 -0.0007 -0.0034 -2725.5808 -1443.0707 -409.6757 85.9893 -0.0068 71.4806 -0.0013 0.0046 -0.0187 -647.1360 -514.4024 -308.5548 -0.0044 -0.0021 14.3822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.88559999999995 AuxInfo=1/0/N:10,9,11,12,8,3,4,1,2,6,5,7/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,10.2,11.2,12.2/rA:15ClClClClN2N2N2CC3CC3C3HHH/rB:;;;;;;s1s2;s5s6s8;s8;s3s6s7;s4s5s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.062155 0.000000 5.494673 5.494510 0.000000 6.333956 6.334796 5.364871 0.000000 3.785010 3.785226 4.495247 2.690354 0.000000 3.139273 3.139141 2.688534 4.497397 2.420152 0.000000 5.142140 5.142307 2.686711 2.687116 2.419435 2.420245 0.000000 1.886732 1.886697 5.176592 5.153238 2.466803 2.490430 4.258672 0.000000 2.750372 2.750421 3.940123 3.941238 1.366542 1.367680 2.731719 1.527071 0.000000 2.785263 2.785249 6.498296 5.216492 2.811929 3.832710 5.097146 1.519553 2.582150 0.000000 4.356508 4.356720 1.789379 3.925161 2.705897 1.349651 1.361077 3.697547 2.286536 4.866989 0.000000 4.819355 4.819264 3.917892 1.790885 1.357224 2.706513 1.352706 3.688618 2.290555 4.169097 2.269182 0.000000 3.779114 2.968082 6.699106 4.879841 2.752985 4.134142 5.069827 2.162078 2.846462 1.102181 5.016142 4.036107 0.000000 2.968071 3.779095 6.699185 4.879220 2.752819 4.134198 5.069736 2.162081 2.846432 1.102178 5.016037 4.036181 1.787026 0.000000 2.939573 2.939543 7.323465 6.307230 3.901885 4.634994 6.134201 2.151812 3.511314 1.100925 5.783594 5.258467 1.798873 1.798877 0.000000 0.6281573 0.3770558 0.2786365 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= 150 150 151 151 151 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 4465 NPrTT= 21167 LenC2= 3831 LenP2D= 12095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.99D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 150 151 151 151 151 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -2195.76287626146 -2195.74473695112 0.018139310339 -2195.95729776265 -0.212560811523 -2195.96559917581 -0.008301413163 -2195.98132102866 -0.015721852849 -2195.98164016109 -0.000319132428 -2195.98188633327 -0.000246172184 -2195.98189053874 -0.000004205473 -2195.98223830242 -0.000347763673 -2195.98223856410 -0.000000261678 -2195.98223845339 0.000000110701 -2195.98223860538 -0.000000151983 -2195.98223860764 -0.000000002263 -2195.98223860788 -0.000000000235 -2195.98223860790 -0.000000000025 -2195.98223860791 -0.000000000013 -2195.98223861 16 2.190225572448e+03 -7.382761823733e+03 1.905843642079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001085. IVT= 95684 IEndB= 95684 NGot= 4160749568 MDV= 4081758244 LenX= 4081758244 LenY= 4081732839 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.18539294e-02 6.98123805e-01 4.23077484e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 17 7 7 7 6 6 6 6 6 1 1 1 0.003615391 -0.015356748 -0.026420358 0.003631036 -0.015335282 0.026420164 -0.019643788 -0.035910281 0.000003533 -0.022176984 0.034788758 -0.000011014 0.002233740 0.010865491 -0.000037996 -0.002122174 -0.010181235 0.000001626 -0.010206766 0.002851953 -0.000027136 0.029477847 0.034592690 -0.000026130 0.018995003 0.000243258 0.000002302 -0.010960675 0.003135596 -0.000001327 0.008547758 0.006209328 -0.000015425 0.002762803 -0.010060262 0.000076304 -0.003153447 0.000621101 0.003972658 -0.003152331 0.000591879 -0.003941544 0.002152587 -0.007056245 0.000004343 0.035910281 0.013741750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2195.99753402735 -2195.99759140161 -0.000057374254 -2195.99757422461 0.000017177001 -2195.99760437847 -0.000030153861 -2195.99760553810 -0.000001159632 -2195.99760562555 -0.000000087451 -2195.99760563984 -0.000000014284 -2195.99760564099 -0.000000001154 -2195.99760564110 -0.000000000113 -2195.99760564115 -0.000000000050 -2195.99760564112 0.000000000027 -2195.99760564 11 2.189380156465e+03 -7.334378803456e+03 1.882204544697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001085. IVT= 95684 IEndB= 95684 NGot= 4160749568 MDV= 4081758244 LenX= 4081758244 LenY= 4081732839 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.749849 -100.746897 -100.723592 -100.723585 -14.079975 -14.077394 -14.074206 -10.080901 -10.078805 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0.750180 0.755851 0.782394 0.834654 0.860636 0.958188 0.959316 0.972774 0.991785 1.074595 1.082642 1.105073 1.113397 1.268755 1.301355 1.338538 1.432109 5.828207 5.839818 5.847706 5.851471 5.857785 5.863105 5.866693 5.886006 5.887157 5.892788 5.902482 5.902911 8.625823 8.689385 8.783506 8.847483 22.340015 22.364301 22.376356 22.508133 22.600186 31.407174 31.437353 31.488361 217.502530 217.565413 217.686801 217.761744 137.016727 137.016730 137.016971 137.016972 22.044738 22.044296 22.044172 15.956281 15.956293 15.960609 15.955535 15.955339 21.398194 21.398193 21.398433 21.398466 20.478297 20.478239 20.497009 20.499329 20.497009 20.499419 20.478955 20.478965 20.497495 20.497520 20.498536 20.498536 1.818802 2.110186 2.124453 2.206001 2.782178 2.859235 3.147836 2.323908 1.747574 2.373737 1.914813 1.862554 1.972000 1.283975 1.787509 1.587434 2.155309 1.661654 1.563972 1.347771 1.362464 2.120193 1.819350 2.338944 2.428606 2.344132 2.346732 2.265149 2.274612 2.423805 2.539976 2.124607 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7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl N N N C C C C C H H H 0.096837 0.096891 0.117524 0.115075 0.075252 0.135989 0.149280 -0.612711 0.289495 -0.598570 -0.307069 -0.312632 0.245617 0.245631 0.263390 0.00000 -14.07739 -14.07421 -10.08090 -10.07881 -10.06111 -10.05645 -9.92857 -9.22878 -9.22582 -9.20218 -9.20217 -7.05499 -7.05206 -7.04140 -7.03933 -7.03846 -7.03631 -7.02856 -7.02855 -7.01437 -7.01436 -7.01356 -7.01355 -1.02222 -0.91092 -0.91052 -0.84017 -0.81559 -0.81230 -0.76286 -0.71170 -0.67670 -0.64699 -0.57678 -0.57087 -0.49308 -0.48139 -0.45033 -0.44207 -0.43927 -0.40659 -0.38795 -0.37495 -0.37068 -0.36621 -0.35117 -0.31455 -0.30629 -0.30620 -0.30261 -0.30031 -0.28793 -0.28473 -0.27643 -0.27349 -0.26841 -0.15057 -0.13340 -0.08391 -0.06172 -0.04540 -0.02744 0.01606 0.08568 0.09752 0.12208 0.13451 0.15060 0.15871 0.16864 0.17865 0.19517 0.20593 0.23898 0.24297 0.26161 0.28589 0.29232 0.30869 0.31466 0.32399 0.33593 0.34962 0.36353 0.39569 0.40719 0.40904 0.42784 0.48233 0.49838 0.49932 0.51421 0.53385 0.55496 0.56596 0.59245 0.61546 0.62570 0.64183 0.65999 0.66269 0.67675 0.68219 0.69417 0.69818 0.71065 0.73232 0.73359 0.75018 0.75585 0.78239 0.83465 0.86064 0.95819 0.95932 0.97277 0.99179 1.07459 1.08264 1.10507 1.11340 1.26875 1.30135 1.33854 1.43211 5.82821 5.83982 5.84771 5.85147 5.85779 5.86311 5.86669 5.88601 5.88716 5.89279 5.90248 5.90291 8.62582 8.68939 8.78351 8.84748 22.34002 22.36430 22.37636 22.50813 22.60019 31.40717 31.43735 31.48836 217.50253 217.56541 217.68680 217.76174 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74985 -100.74690 -100.72359 -100.72358 -14.07998 -14.07739 -14.07421 -10.08090 -10.07881 -10.06111 -10.05645 -9.92857 -9.22878 -9.22582 -9.20218 -9.20217 -7.05499 -7.05206 -7.04140 -7.03933 -7.03846 -7.03631 -7.02856 -7.02855 -7.01437 -7.01436 -7.01356 -7.01355 -1.02222 -0.91092 -0.91052 -0.84017 -0.81559 -0.81230 -0.76286 -0.71170 -0.67670 -0.64699 -0.57678 -0.57087 -0.49308 -0.48139 -0.45033 -0.44207 -0.43927 -0.40659 -0.38795 -0.37495 -0.37068 -0.36621 -0.35117 -0.31455 -0.30629 -0.30620 -0.30261 -0.30031 -0.28793 -0.28473 -0.27643 -0.27349 -0.26841 -0.15057 -0.13340 -0.08391 -0.06172 -0.04540 -0.02744 0.01606 0.08568 0.09752 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2.79498 0.22519 -1.09639 -0.24242 0.32981 0.46415 -0.00012 0.00011 0.02339 0.03934 -0.00056 -0.00539 0.00583 0.00001 0.02278 0.00003 0.08795 0.00108 0.07256 0.00003 -0.15642 0.03771 -0.02222 0.01408 -0.00556 -0.02910 -0.12384 0.01029 0.00594 -0.05752 0.01480 0.00000 -0.03121 0.00746 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 14 H 1S 2S 15 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74387 1.22398 0.97479 1.01125 1.09151 0.92367 1.80050 1.79832 1.78780 0.22764 0.22775 0.22889 0.89297 0.86609 0.72904 0.91275 0.86389 0.64066 0.74387 1.22398 0.97479 1.01125 1.09152 0.92367 1.80049 1.79831 1.78781 0.22764 0.22775 0.22889 0.89293 0.86603 0.72914 0.91268 0.86378 0.64080 0.74387 1.22395 0.97538 1.00907 1.10623 0.90185 1.79941 1.78618 1.80114 0.22695 0.22818 0.22745 0.88776 0.71662 0.90223 0.84764 0.61181 0.93018 0.74387 1.22395 0.97538 1.00905 1.10572 0.90244 1.79793 1.78766 1.80117 0.22711 0.22808 0.22747 0.86833 0.73533 0.90237 0.82230 0.64065 0.93216 1.15978 0.83022 0.89483 0.73696 0.96459 1.10669 0.85475 -0.07582 0.19473 0.27691 1.15979 0.83021 0.89761 0.72625 0.98518 1.08992 0.84868 -0.07575 0.14757 0.25709 1.15979 0.83027 0.89730 0.71331 1.15900 0.90555 0.85935 0.22981 -0.17795 0.27066 1.17473 0.81369 0.71404 0.96362 0.85819 0.86038 0.70595 0.14130 0.13793 0.11935 1.17450 0.81406 0.78859 0.29644 0.91928 0.85450 0.74446 -0.22413 0.13855 0.22178 1.17422 0.81428 0.72878 0.66369 0.93584 0.83298 0.95249 0.19469 0.06872 0.21895 1.17441 0.81424 0.77799 0.49821 0.88556 0.85762 0.78812 0.20569 0.06192 0.21023 1.17442 0.81422 0.77665 0.50203 0.87991 0.86108 0.78744 0.20226 0.06742 0.21059 0.50360 0.24816 0.50360 0.24815 0.50528 0.23450 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl N N N C C C C C H H H 0.054640 0.054668 0.074070 0.069037 0.056368 0.133456 0.152911 -0.489182 0.271968 -0.584644 -0.274000 -0.276008 0.248238 0.248254 0.260225 0.00000 2.57896268e-01 7.84404213e-01 2.78109652e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6555 1.9938 0.0007 2.0988 -100.1504 -98.4592 -95.3774 5.5039 0.0013 -0.0008 -2.1547 -0.4636 2.6183 5.5039 0.0013 -0.0008 -0.7024 28.4516 0.0370 -11.6212 22.8318 0.0129 -10.3296 8.0776 0.0095 0.0043 -2796.1687 -1527.0019 -438.9983 100.6175 0.0146 81.8653 0.0667 -0.0051 0.1117 -673.4201 -532.8504 -327.4152 0.0110 0.0153 17.1697 0 -2195.9976056 4.446E-9 3.817E-4 -1.601981,-0.3446388,1.9466198,4.0920304,0.000981,-0.0006181 C01 [X(C5H3Cl4N3)] 0.2578963 0.7844042 0.0002781 @ 0.000049706 0.000083996 0.000073432 0.000046299 0.000083401 -0.000071718 -0.000273066 -0.000291752 -0.000024333 -0.000252544 0.000388749 0.000052608 -0.000365301 -0.000033518 0.000077613 -0.000799965 0.000491322 -0.000047218 -0.000191935 0.000367255 0.000039424 -0.001052579 -0.000370147 -0.000009310 0.001172874 -0.000110099 0.000016402 -0.000046086 -0.000363793 0.000001123 0.001179364 -0.000017088 0.000104116 0.000452943 -0.000669087 -0.000211398 0.000067217 0.000180178 0.000008113 0.000067209 0.000180324 -0.000008537 -0.000054136 0.000080259 -0.000000319 243.88559999999995 AuxInfo=1/0/N:10,9,11,12,8,3,4,1,2,6,5,7/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,10.2,11.2,12.2/rA:15ClClClClN2N2N2CC3CC3C3HHH/rB:;;;;;;s1s2;s5s6s8;s8;s3s6s7;s4s5s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035645 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H3Cl4N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.88559999999995 0 1 AuxInfo=1/0/N:10,9,11,12,8,3,4,1,2,6,5,7/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,10.2,11.2,12.2/rA:15ClClClClN2N2N2CC3CC3C3HHH/rB:;;;;;;s1s2;s5s6s8;s8;s3s6s7;s4s5s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17332.inp" -scrdir="/scratch/" chk=000035645-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 000035645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 35 14 14 14 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 2 2 2 0 0 0 0 0 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 (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| 0.001180 0.000385 0.002431 0.000990 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.573898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.7965319309 158 348 158 61 61 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.88559999999995 AuxInfo=1/0/N:10,9,11,12,8,3,4,1,2,6,5,7/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,10.2,11.2,12.2/rA:15ClClClClN2N2N2CC3CC3C3HHH/rB:;;;;;;s1s2;s5s6s8;s8;s3s6s7;s4s5s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.062155 0.000000 5.494674 5.494510 0.000000 6.333956 6.334796 5.364870 0.000000 3.785010 3.785225 4.495247 2.690354 0.000000 3.139274 3.139141 2.688534 4.497396 2.420152 0.000000 5.142140 5.142306 2.686711 2.687115 2.419435 2.420244 0.000000 1.886733 1.886697 5.176593 5.153237 2.466802 2.490431 4.258672 0.000000 2.750373 2.750421 3.940123 3.941238 1.366541 1.367680 2.731718 1.527071 0.000000 2.785263 2.785249 6.498296 5.216492 2.811929 3.832710 5.097146 1.519552 2.582150 0.000000 4.356509 4.356720 1.789378 3.925161 2.705898 1.349651 1.361077 3.697547 2.286536 4.866989 0.000000 4.819356 4.819263 3.917892 1.790885 1.357224 2.706512 1.352705 3.688618 2.290554 4.169097 2.269182 0.000000 3.779114 2.968081 6.699105 4.879841 2.752984 4.134142 5.069827 2.162077 2.846462 1.102181 5.016142 4.036106 0.000000 2.968071 3.779094 6.699185 4.879220 2.752819 4.134198 5.069736 2.162081 2.846432 1.102179 5.016037 4.036181 1.787026 0.000000 2.939573 2.939542 7.323465 6.307230 3.901885 4.634994 6.134201 2.151812 3.511314 1.100925 5.783594 5.258467 1.798873 1.798878 0.000000 C5H3Cl4N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.88559999999995 AuxInfo=1/0/N:10,9,11,12,8,3,4,1,2,6,5,7/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,10.2,11.2,12.2/rA:15ClClClClN2N2N2CC3CC3C3HHH/rB:;;;;;;s1s2;s5s6s8;s8;s3s6s7;s4s5s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.6281574 0.3770558 0.2786365 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= 4465 NPrTT= 21167 LenC2= 3831 LenP2D= 12095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.99D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 149 149 151 151 151 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -2195.78222657588 -2195.74120868128 0.041017894599 -2195.96965364585 -0.228444964570 -2195.97869407693 -0.009040431074 -2195.99697746619 -0.018283389265 -2195.99723236738 -0.000254901193 -2195.99747547301 -0.000243105630 -2195.99748812241 -0.000012649400 -2195.99759966078 -0.000111538364 -2195.99759980862 -0.000000147843 -2195.99759969231 0.000000116307 -2195.99759996761 -0.000000275292 -2195.99759997178 -0.000000004177 -2195.99759997268 -0.000000000892 -2195.99759997271 -0.000000000037 -2195.99759997271 0.000000000000 -2195.99759997 16 2.189380213541e+03 -7.334378817114e+03 1.882204471670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001337. IVT= 95936 IEndB= 95936 NGot= 4160749568 MDV= 4081757992 LenX= 4081757992 LenY= 4081732587 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= 12561 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80910301. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.23D-14 2.08D-09 XBig12= 2.71D+02 7.47D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.23D-14 2.08D-09 XBig12= 1.14D+02 2.41D+00. 45 vectors produced by pass 2 Test12= 1.23D-14 2.08D-09 XBig12= 9.93D-01 2.08D-01. 45 vectors produced by pass 3 Test12= 1.23D-14 2.08D-09 XBig12= 1.95D-03 5.79D-03. 43 vectors produced by pass 4 Test12= 1.23D-14 2.08D-09 XBig12= 1.05D-06 1.53D-04. 17 vectors produced by pass 5 Test12= 1.23D-14 2.08D-09 XBig12= 2.62D-10 2.92D-06. 3 vectors produced by pass 6 Test12= 1.23D-14 2.08D-09 XBig12= 3.74D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 243 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.192 6.081 135.972 -0.005 -0.005 76.823 235.268 23.616 274.356 -0.011 -0.008 145.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT371.300S Fri May 5 12:22:31 2017 -100.74985 -100.74690 -100.72358 -100.72358 -14.07998 -14.07740 -14.07421 -10.08091 -10.07880 -10.06112 -10.05645 -9.92857 -9.22878 -9.22583 -9.20217 -9.20216 -7.05499 -7.05207 -7.04141 -7.03933 -7.03846 -7.03632 -7.02855 -7.02854 -7.01436 -7.01435 -7.01355 -7.01354 -1.02222 -0.91093 -0.91053 -0.84017 -0.81560 -0.81231 -0.76286 -0.71170 -0.67670 -0.64699 -0.57678 -0.57088 -0.49308 -0.48139 -0.45034 -0.44207 -0.43927 -0.40659 -0.38796 -0.37496 -0.37068 -0.36622 -0.35117 -0.31455 -0.30629 -0.30621 -0.30261 -0.30032 -0.28792 -0.28472 -0.27643 -0.27349 -0.26841 -0.15057 -0.13340 -0.08391 -0.06172 -0.04540 -0.02744 0.01604 0.08568 0.09752 0.12205 0.13447 0.15059 0.15870 0.16865 0.17866 0.19503 0.20601 0.23897 0.24296 0.26161 0.28593 0.29232 0.30872 0.31468 0.32408 0.33598 0.34963 0.36353 0.39571 0.40721 0.40904 0.42779 0.48233 0.49838 0.49933 0.51421 0.53384 0.55495 0.56596 0.59241 0.61543 0.62570 0.64180 0.65998 0.66268 0.67675 0.68213 0.69411 0.69807 0.71062 0.73235 0.73358 0.75018 0.75580 0.78239 0.83463 0.86063 0.95817 0.95933 0.97275 0.99179 1.07462 1.08264 1.10505 1.11344 1.26867 1.30132 1.33864 1.43214 5.82822 5.83983 5.84764 5.85149 5.85779 5.86305 5.86667 5.88600 5.88710 5.89280 5.90252 5.90293 8.62583 8.68940 8.78350 8.84747 22.34001 22.36430 22.37636 22.50813 22.60019 31.40717 31.43735 31.48836 217.50254 217.56542 217.68680 217.76174 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl N N N C C C C C H H H 0.054608 0.054637 0.074006 0.068966 0.056290 0.133484 0.152963 -0.489126 0.271956 -0.584671 -0.273908 -0.275965 0.248249 0.248265 0.260245 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl N N N C C C C C 0.054608 0.054637 0.074006 0.068966 0.056290 0.133484 0.152963 -0.489126 0.271956 0.172088 -0.273908 -0.275965 0.00000 1.55018572e-01 -8.11263469e-01 -4.55790400e-04 1.33191502e+02 6.08088170e+00 1.35972157e+02 -5.48284785e-03 -5.25984900e-03 7.68234632e+01 -5.8287 -4.5039 0.0034 0.0036 0.0038 7.0120 15.6316 77.9482 119.1133 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3752 77.9453 119.1131 141.7502 152.0136 169.4916 208.1562 241.4702 276.0153 278.0892 311.7923 325.2462 392.2089 433.6127 441.3068 532.8178 582.0036 633.8780 654.6218 702.3860 790.6014 817.1790 860.2334 890.3436 1074.3705 1080.8583 1126.9360 1169.3329 1202.1076 1208.4625 1332.4483 1403.0897 1415.5164 1439.1494 1452.4759 1452.5134 3017.3211 3120.5701 3133.1240 12.3116 19.8865 12.6750 15.7224 14.5398 25.4221 11.7580 8.7494 6.5074 1.0261 6.8440 3.9326 15.3994 11.3766 13.8914 7.8517 7.1856 12.3198 5.6371 7.6204 13.1958 11.7277 4.4275 13.8711 1.5218 2.6023 3.6038 12.4174 10.9205 12.2402 8.8760 1.2789 6.8164 8.1698 1.0420 1.1321 1.0352 1.1000 1.1016 0.0017 0.0712 0.1060 0.1861 0.1980 0.4303 0.3002 0.3006 0.2921 0.0468 0.3920 0.2451 1.3957 1.2603 1.5940 1.3133 1.4341 2.9165 1.4233 2.2150 4.8596 4.6142 1.9304 6.4785 1.0350 1.7912 2.6966 10.0036 9.2978 10.5319 9.2847 1.4834 8.0470 9.9695 1.2952 1.4072 5.5527 6.3114 6.3715 0.8474 0.0621 1.4043 0.0104 0.0900 0.0969 1.7330 0.0107 0.5510 0.0086 3.5602 2.5794 4.0713 15.0310 0.5627 11.6207 65.9338 0.0887 60.6034 33.6004 144.5435 0.2156 21.3252 1.3398 51.4538 13.0910 16.7395 5.3640 254.0407 121.6495 46.2480 98.7249 422.8339 420.3353 9.6191 70.4792 0.7690 4.4764 7.2363 17 17 17 17 7 7 7 6 6 6 6 6 1 1 1 0.09 0.27 -0.10 -0.09 -0.27 -0.10 0.00 0.00 0.18 0.00 0.00 -0.24 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.34 0.00 0.00 0.09 0.00 0.00 -0.08 -0.04 -0.16 0.45 0.04 0.16 0.45 0.00 0.00 0.31 0.38 -0.13 0.02 -0.38 0.13 0.02 0.00 0.00 -0.28 0.00 0.00 -0.14 0.00 0.00 0.26 0.00 0.00 0.37 0.00 0.00 -0.14 0.00 0.00 0.15 0.00 0.00 0.35 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 0.04 -0.20 0.07 -0.02 0.20 -0.07 -0.02 0.00 0.00 -0.32 -0.20 0.15 0.01 -0.20 0.15 -0.01 0.33 -0.03 0.00 -0.15 0.01 0.00 -0.03 -0.18 0.00 0.07 -0.19 0.00 0.05 -0.05 0.00 0.02 -0.04 0.00 0.01 -0.20 0.00 0.31 0.05 0.00 0.10 -0.10 0.00 -0.02 -0.08 0.00 0.40 -0.02 0.00 0.40 -0.02 0.00 0.32 0.26 0.00 0.07 -0.01 0.03 -0.07 0.01 0.03 0.00 0.00 0.22 0.00 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.80 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.33 0.00 0.00 -0.35 -0.03 -0.01 0.07 0.03 0.01 0.07 0.00 0.00 0.01 -0.02 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 -0.13 0.00 0.00 0.15 0.00 0.00 -0.70 0.00 0.00 0.56 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.25 0.00 0.00 -0.27 0.00 -0.01 0.04 0.00 0.01 0.04 0.00 0.00 0.04 -0.31 -0.12 0.15 -0.31 -0.12 -0.15 0.21 0.22 0.00 0.50 -0.24 0.00 0.04 0.15 0.00 0.00 0.13 0.00 -0.01 0.09 0.00 -0.10 0.01 0.00 -0.01 0.13 0.00 -0.21 -0.02 0.00 0.01 0.12 0.00 0.05 0.10 0.00 -0.25 0.01 0.00 -0.25 0.01 0.00 -0.22 -0.10 0.00 0.12 0.11 -0.19 0.12 0.11 0.19 0.23 0.10 0.00 0.02 -0.22 0.00 -0.14 -0.01 0.00 -0.13 -0.05 0.00 -0.17 -0.03 0.00 -0.11 0.00 0.00 -0.12 -0.02 0.00 -0.32 -0.05 0.00 -0.13 -0.04 0.00 -0.14 -0.04 0.00 -0.42 0.01 0.01 -0.42 0.01 -0.01 -0.33 -0.25 0.00 -0.17 0.07 -0.06 0.17 -0.07 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.29 0.00 0.00 0.38 0.00 0.00 -0.20 0.00 0.00 -0.06 0.00 0.00 0.21 0.00 0.00 -0.29 0.00 0.00 0.11 0.00 0.00 0.08 -0.09 0.17 -0.35 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