Gaussian 09 GINC-KIMIK2080 CBGUSER 000257084 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.97439999999995 0 1 AuxInfo=1/0/N:9,10,12,11,1,2,7,8,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,11.1,12.1/rA:16ClClO1O1NNNNCCC3C3HHHH/rB:;;;s1;s2;;;s5s7;s6s8s9;s3s5s8;s4s6s7;s9;s10;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17595.inp" -scrdir="/scratch/" chk=000257084.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 14 14 14 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 5 6 11 12 9 11 10 12 9 12 15 10 11 16 10 13 14 1.7091 1.7091 1.1993 1.1993 1.5021 1.4681 1.5021 1.4681 1.4697 1.4131 1.0147 1.4697 1.4131 1.0147 1.5966 1.1194 1.1194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 9 2 2 10 9 9 12 10 10 11 5 5 5 7 7 10 6 6 6 8 8 9 3 3 5 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 11 11 10 12 12 12 15 15 11 16 16 7 10 13 10 13 13 8 9 14 9 14 14 5 8 8 6 7 7 115.2715 113.5547 110.0636 115.2716 113.5535 110.0631 113.876 122.3827 123.739 113.876 122.3826 123.7391 115.244 103.7972 107.392 103.7144 112.2729 114.2883 115.2444 103.7969 107.3913 103.7148 112.2731 114.2883 126.0121 127.1276 106.6729 126.0116 127.1272 106.6722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 11 11 11 1 1 9 9 2 2 2 12 12 12 2 2 10 10 12 12 12 15 15 15 9 9 15 15 11 11 11 16 16 16 10 10 16 16 5 5 5 7 7 7 13 13 13 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 10 10 10 10 10 10 10 10 10 7 10 13 7 10 13 3 8 3 8 8 9 14 8 9 14 4 7 4 7 5 10 13 5 10 13 4 6 4 6 6 9 14 6 9 14 3 5 3 5 6 8 14 6 8 14 6 8 14 30.541 143.2276 -95.3892 -99.4667 13.2198 134.6031 39.8697 -144.8304 170.791 -13.9091 30.5436 143.2307 -95.3865 -99.4619 13.2251 134.6079 39.8817 -144.8372 170.8015 -13.9173 112.1647 -0.5703 -124.4526 -67.3068 179.9582 56.0759 -175.9872 8.8004 3.4761 -171.7362 112.1695 -0.5656 -124.4483 -67.3014 179.9635 56.0808 -175.9763 8.7924 3.4864 -171.745 -128.392 -7.5969 114.9618 -7.5974 113.1977 -124.2436 114.9607 -124.2442 -1.6855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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 16 16 16 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= 3916 NPrTT= 19568 LenC2= 3593 LenP2D= 12288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.24D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00870 0.00884 0.01018 0.01106 0.01211 0.01904 0.02086 0.03194 0.04457 0.04899 0.05436 0.05527 0.05864 0.08511 0.08588 0.14650 0.15508 0.15572 0.17747 0.17841 0.19734 0.23157 0.24315 0.24892 0.25390 0.25960 0.29028 0.30257 0.31623 0.31751 0.33555 0.33640 0.34819 0.35390 0.36433 0.40771 0.41169 0.45190 0.45289 1.00849 1.05168 RFO step: Lambda=-2.46527572D-06. 1 2 0.00100174 0.00000064 0.00005512 0.00005511 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.43906 3.43906 2.35072 2.35072 2.79736 2.72667 2.79736 2.72667 2.76906 2.65208 1.92545 2.76906 2.65208 1.92545 2.99374 2.08063 2.08063 2.02577 2.04524 1.95108 2.02576 2.04524 1.95108 2.00363 2.15365 2.10854 2.00364 2.15365 2.10854 2.03174 1.76947 1.91735 1.78639 1.96403 1.98393 2.03174 1.76947 1.91735 1.78639 1.96404 1.98393 2.22726 2.23758 1.81607 2.22726 2.23758 1.81608 0.91452 2.83610 -1.34328 -1.49421 0.42737 2.53117 0.47624 -2.73355 2.87611 -0.33368 0.91450 2.83608 -1.34330 -1.49424 0.42735 2.53115 0.47619 -2.73351 2.87606 -0.33365 2.08357 0.17186 -1.96440 -1.25615 3.11532 0.97906 -3.12832 0.08193 0.20580 -2.86713 2.08355 0.17183 -1.96442 -1.25617 3.11530 0.97904 -3.12837 0.08197 0.20575 -2.86710 -2.44522 -0.34091 1.78177 -0.34091 1.76340 -2.39710 1.78177 -2.39710 -0.27442 0.00041 0.00041 0.00033 0.00033 0.00003 0.00044 0.00003 0.00044 0.00021 -0.00019 0.00001 0.00021 -0.00019 0.00001 0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00004 -0.00005 0.00002 -0.00001 -0.00002 0.00002 0.00004 -0.00005 0.00002 -0.00024 0.00029 -0.00004 -0.00024 0.00029 -0.00004 -0.00004 -0.00001 0.00002 -0.00005 -0.00002 0.00001 -0.00006 -0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00005 -0.00002 0.00001 -0.00006 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00003 0.00067 -0.00003 0.00067 -0.00014 -0.00044 0.00002 -0.00014 -0.00044 0.00002 -0.00107 -0.00004 -0.00004 0.00019 -0.00028 -0.00015 0.00019 -0.00028 -0.00015 -0.00010 -0.00006 -0.00013 -0.00010 -0.00006 -0.00013 -0.00007 0.00008 0.00013 0.00032 -0.00016 -0.00032 -0.00007 0.00008 0.00013 0.00032 -0.00016 -0.00032 -0.00018 0.00037 -0.00018 -0.00018 0.00037 -0.00018 -0.00168 -0.00127 -0.00153 -0.00128 -0.00087 -0.00113 -0.00026 0.00040 -0.00045 0.00021 -0.00168 -0.00127 -0.00153 -0.00128 -0.00087 -0.00113 -0.00026 0.00040 -0.00046 0.00021 -0.00098 -0.00125 -0.00099 -0.00033 -0.00060 -0.00034 0.00138 0.00074 0.00074 0.00010 -0.00098 -0.00126 -0.00100 -0.00033 -0.00060 -0.00035 0.00138 0.00075 0.00073 0.00011 0.00103 0.00112 0.00097 0.00112 0.00121 0.00106 0.00097 0.00106 0.00092 0.00110 0.00110 0.00019 0.00019 -0.00009 0.00103 -0.00009 0.00102 0.00095 -0.00008 0.00005 0.00095 -0.00008 0.00005 0.00083 0.00008 0.00008 0.00025 0.00006 -0.00018 0.00025 0.00006 -0.00019 -0.00009 -0.00031 0.00017 -0.00009 -0.00031 0.00017 0.00000 0.00016 0.00032 -0.00018 -0.00079 0.00061 0.00001 0.00015 0.00032 -0.00018 -0.00079 0.00062 -0.00106 0.00086 0.00020 -0.00107 0.00086 0.00019 0.00043 0.00031 0.00125 0.00025 0.00014 0.00108 -0.00039 -0.00037 -0.00013 -0.00011 0.00052 0.00040 0.00134 0.00035 0.00024 0.00117 -0.00020 -0.00052 0.00005 -0.00026 0.00007 -0.00001 -0.00023 -0.00119 -0.00127 -0.00148 -0.00031 0.00011 0.00098 0.00140 0.00015 0.00008 -0.00014 -0.00112 -0.00119 -0.00141 -0.00012 -0.00004 0.00118 0.00126 -0.00020 -0.00020 -0.00095 -0.00020 -0.00020 -0.00095 -0.00095 -0.00095 -0.00170 0.00111 0.00110 0.00023 0.00023 -0.00010 0.00165 -0.00010 0.00164 0.00083 -0.00058 0.00007 0.00082 -0.00058 0.00007 -0.00010 0.00004 0.00004 0.00038 -0.00025 -0.00022 0.00039 -0.00025 -0.00023 0.00002 -0.00026 0.00013 0.00002 -0.00026 0.00012 -0.00013 0.00031 0.00044 0.00021 -0.00096 0.00027 -0.00012 0.00030 0.00044 0.00021 -0.00096 0.00027 -0.00123 0.00124 0.00003 -0.00124 0.00124 0.00001 -0.00131 -0.00093 -0.00026 -0.00109 -0.00071 -0.00004 -0.00065 -0.00002 -0.00058 0.00005 -0.00122 -0.00084 -0.00017 -0.00100 -0.00062 0.00005 -0.00046 -0.00016 -0.00040 -0.00010 -0.00080 -0.00125 -0.00120 -0.00144 -0.00188 -0.00183 0.00107 0.00089 0.00173 0.00156 -0.00073 -0.00116 -0.00112 -0.00138 -0.00181 -0.00177 0.00125 0.00075 0.00193 0.00143 0.00088 0.00093 0.00005 0.00093 0.00098 0.00010 0.00004 0.00010 -0.00078 3.44016 3.44016 2.35095 2.35095 2.79726 2.72832 2.79726 2.72831 2.76989 2.65150 1.92553 2.76989 2.65151 1.92553 2.99364 2.08067 2.08067 2.02615 2.04499 1.95086 2.02615 2.04499 1.95085 2.00366 2.15339 2.10867 2.00366 2.15339 2.10867 2.03161 1.76978 1.91779 1.78660 1.96308 1.98419 2.03162 1.76977 1.91779 1.78660 1.96308 1.98420 2.22603 2.23882 1.81610 2.22602 2.23882 1.81609 0.91321 2.83517 -1.34354 -1.49531 0.42666 2.53114 0.47559 -2.73357 2.87552 -0.33364 0.91328 2.83524 -1.34347 -1.49523 0.42673 2.53120 0.47573 -2.73367 2.87566 -0.33374 2.08276 0.17061 -1.96560 -1.25759 3.11344 0.97723 -3.12726 0.08283 0.20753 -2.86557 2.08282 0.17068 -1.96554 -1.25754 3.11349 0.97728 -3.12712 0.08272 0.20768 -2.86567 -2.44435 -0.33998 1.78182 -0.33998 1.76438 -2.39700 1.78182 -2.39700 -0.27520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000443 0.000123 0.004273 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.361062e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 5 6 11 12 9 11 10 12 9 12 15 10 11 16 10 13 14 1.8199 1.8199 1.2439 1.2439 1.4803 1.4429 1.4803 1.4429 1.4653 1.4034 1.0189 1.4653 1.4034 1.0189 1.5842 1.101 1.101 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 9 2 2 10 9 9 12 10 10 11 5 5 5 7 7 10 6 6 6 8 8 9 3 3 5 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 11 11 10 12 12 12 15 15 11 16 16 7 10 13 10 13 13 8 9 14 9 14 14 5 8 8 6 7 7 116.0679 117.1837 111.7887 116.0678 117.1838 111.7889 114.7998 123.3952 120.8106 114.7998 123.3953 120.8106 116.4103 101.3831 109.8561 102.3526 112.5309 113.6707 116.4102 101.3833 109.8561 102.3526 112.5309 113.6706 127.6126 128.2038 104.0533 127.6126 128.2039 104.0535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 1 1 1 11 11 11 1 1 9 9 2 2 2 12 12 12 2 2 10 10 12 12 12 15 15 15 9 9 15 15 11 11 11 16 16 16 10 10 16 16 5 5 5 7 7 7 13 13 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 10 10 10 10 10 10 10 10 7 10 13 7 10 13 3 8 3 8 8 9 14 8 9 14 4 7 4 7 5 10 13 5 10 13 4 6 4 6 6 9 14 6 9 14 3 5 3 5 6 8 14 6 8 14 6 8 52.3983 162.4968 -76.9641 -85.612 24.4865 145.0256 27.2864 -156.6209 164.7887 -19.1186 52.3969 162.4955 -76.9654 -85.6134 24.4851 145.0242 27.2838 -156.6188 164.7861 -19.1165 119.3797 9.8467 -112.5519 -71.9721 178.4948 56.0962 -179.2396 4.6945 11.7914 -164.2745 119.3786 9.8454 -112.5531 -71.9732 178.4936 56.0951 -179.2423 4.6966 11.7886 -164.2725 -140.1009 -19.5327 102.0881 -19.5327 101.0355 -137.3437 102.0882 -137.3436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.97439999999995 AuxInfo=1/0/N:9,10,12,11,1,2,7,8,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,11.1,12.1/rA:16ClClO1O1NNNNCCC3C3HHHH/rB:;;;s1;s2;;;s5s7;s6s8s9;s3s5s8;s4s6s7;s9;s10;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 5.678202 0.000000 3.036580 4.853821 0.000000 4.853784 3.036603 5.731864 0.000000 1.709088 4.623475 2.379957 4.533414 0.000000 4.623439 1.709084 4.533407 2.379947 3.499901 0.000000 2.964464 3.780238 4.394316 2.341156 2.509890 2.311396 0.000000 3.780230 2.964489 2.341163 4.394331 2.311412 2.509895 3.308132 0.000000 2.714636 3.931544 3.586452 3.570384 1.502106 2.439118 1.469747 2.412871 0.000000 3.931532 2.714634 3.570384 3.586451 2.439123 1.502106 2.412865 1.469746 1.596590 0.000000 2.661162 4.071816 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1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|16 H 1S|2S 0.74388 1.22396 0.97466 1.01109 1.11097 0.89251 1.80221 1.78915 1.79527 0.22729 0.22838 0.22786 0.91836 0.75347 0.83145 0.91264 0.62655 0.75010 0.74388 1.22396 0.97466 1.01109 1.11097 0.89251 1.80221 1.78915 1.79527 0.22729 0.22838 0.22786 0.91835 0.75347 0.83146 0.91263 0.62655 0.75010 1.13245 0.85921 0.97795 0.81792 1.11598 1.23430 1.06306 0.28094 0.37941 0.29848 1.13245 0.85921 0.97795 0.81792 1.11597 1.23429 1.06309 0.28093 0.37941 0.29849 1.15960 0.83056 0.84470 0.87351 1.04927 0.86526 1.04646 0.26346 0.16901 0.32455 1.15960 0.83056 0.84471 0.87352 1.04926 0.86527 1.04645 0.26346 0.16900 0.32454 1.15912 0.83126 0.82011 0.70038 0.99992 0.99245 1.12965 0.22392 0.20976 0.34479 1.15912 0.83126 0.82011 0.70039 0.99989 0.99246 1.12967 0.22390 0.20977 0.34481 1.17446 0.81414 0.74148 0.58054 0.77274 0.85734 0.90865 0.02858 0.08229 0.14170 1.17446 0.81414 0.74148 0.58054 0.77274 0.85734 0.90865 0.02858 0.08229 0.14169 1.17447 0.81438 0.79426 0.11107 0.85082 0.84177 0.81289 0.09876 0.12188 0.10577 1.17447 0.81438 0.79426 0.11108 0.85083 0.84177 0.81288 0.09875 0.12186 0.10578 0.50739 0.20091 0.50739 0.20091 0.48419 0.16228 0.48419 0.16229 0.0000 0.0001 3.7174 3.7174 -105.1448 -71.2994 -81.6918 7.5302 -0.0004 -0.0002 -19.0994 14.7459 4.3535 7.5302 -0.0004 -0.0002 0.0007 0.0012 36.8133 0.0002 0.0022 24.3117 0.0011 0.0003 12.5815 -14.5446 -1861.7755 -803.3823 -296.2818 -69.3339 -0.0051 -115.5662 -0.0038 -0.0038 0.0004 -458.9751 -360.2308 -202.3783 0.0008 0.0002 -21.7698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.97439999999995 AuxInfo=1/0/N:9,10,12,11,1,2,7,8,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,11.1,12.1/rA:16ClClO1O1NNNNCCC3C3HHHH/rB:;;;s1;s2;;;s5s7;s6s8s9;s3s5s8;s4s6s7;s9;s10;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 6.443142 0.000000 3.155692 5.389934 0.000000 5.389957 3.155683 5.754469 0.000000 1.819871 4.929335 2.412519 4.646160 0.000000 4.929349 1.819871 4.646162 2.412521 3.485070 0.000000 3.220559 3.919022 4.280468 2.382521 2.503618 2.243874 0.000000 3.919027 3.220542 2.382520 4.280464 2.243870 2.503617 3.125937 0.000000 2.805506 4.080318 3.611862 3.618674 1.480301 2.372079 1.465326 2.377005 0.000000 4.080321 2.805504 3.618674 3.611860 2.372076 1.480301 2.377005 1.465326 1.584219 0.000000 2.791613 4.493502 1.243950 4.832085 1.442891 3.520694 3.219435 1.403421 2.420509 2.417011 0.000000 4.493531 2.791614 4.832111 1.243950 3.520704 1.442892 1.403421 3.219451 2.417010 2.420512 3.788794 0.000000 3.166186 4.774365 4.451388 4.278349 2.123844 3.018405 2.143791 3.265448 1.101020 2.263307 3.294336 3.127476 0.000000 4.774359 3.166195 4.278346 4.451388 3.018401 2.123844 3.265448 2.143791 2.263306 1.101020 3.127484 3.294333 2.483657 0.000000 3.128103 4.832847 4.827876 2.703273 2.998378 3.203401 1.018905 4.040381 2.197477 3.368089 3.890476 2.114854 2.604926 4.208285 0.000000 4.832851 3.128094 2.703268 4.827884 3.203393 2.998383 4.040387 1.018905 3.368089 2.197478 2.114854 3.890502 4.208283 2.604922 4.976811 0.000000 1.3074617 0.4915454 0.4008054 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= 139 139 139 139 140 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3916 NPrTT= 19568 LenC2= 3563 LenP2D= 12160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.17D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1443.26057726149 -1442.05240277910 1.208174482383 -1442.96931470270 -0.916911923596 -1443.51112019804 -0.541805495341 -1443.50958136126 0.001538836780 -1443.52547979080 -0.015898429540 -1443.52581093454 -0.000331143739 -1443.52600825431 -0.000197319774 -1443.52600921144 -0.000000957127 -1443.52636659296 -0.000357381522 -1443.52636707576 -0.000000482797 -1443.52636697164 0.000000104121 -1443.52636712864 -0.000000157000 -1443.52636715143 -0.000000022793 -1443.52636715170 -0.000000000265 -1443.52636715168 0.000000000015 -1443.52636715169 -0.000000000004 -1443.52636715 17 1.439307497351e+03 -5.303431519845e+03 1.474414667097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108778. IVT= 82518 IEndB= 82518 NGot= 402653184 MDV= 348068647 LenX= 348068647 LenY= 348047470 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52500032e-05 3.15399606e-05 1.46254991e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 7 7 7 6 6 6 6 1 1 1 1 -0.025090082 -0.044256538 -0.029595715 0.025092892 0.044263509 -0.029597278 -0.049620096 0.022662983 -0.043826533 0.049617607 -0.022662541 -0.043835295 0.028376832 0.050023608 0.021298440 -0.028386083 -0.050018643 0.021290378 -0.001430158 0.025244552 0.009872061 0.001420679 -0.025242429 0.009878833 0.002851933 -0.005787206 0.008428621 -0.002851169 0.005788244 0.008431685 0.046518083 -0.013088553 0.044334872 -0.046499772 0.013073503 0.044362404 0.004787955 0.005366444 -0.009167692 -0.004787898 -0.005366806 -0.009166492 0.003554519 -0.002967244 -0.001354631 -0.003555243 0.002967115 -0.001353657 0.050023608 0.026950460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1443.55099839335 -1443.55153035655 -0.000531963200 -1443.55150095446 0.000029402096 -1443.55154392801 -0.000042973557 -1443.55154417556 -0.000000247547 -1443.55156886683 -0.000024691269 -1443.55156845893 0.000000407904 -1443.55156902445 -0.000000565528 -1443.55156910641 -0.000000081952 -1443.55156913688 -0.000000030474 -1443.55156913817 -0.000000001293 -1443.55156913820 -0.000000000025 -1443.55156914 12 1.438789349248e+03 -5.254811190362e+03 1.450404781572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108778. IVT= 82518 IEndB= 82518 NGot= 402653184 MDV= 348068647 LenX= 348068647 LenY= 348047470 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.755752 -100.755752 -18.770966 -18.770965 -14.097397 -14.097395 -14.064915 -14.064909 -10.062723 -10.062720 -10.042709 -10.042661 -9.232500 -9.232492 -7.062056 -7.062056 -7.043317 -7.043317 -7.042485 -7.042485 -1.015552 -0.998652 -0.955144 -0.909826 -0.888848 -0.855891 -0.764387 -0.762551 -0.709997 -0.628753 -0.597775 -0.575122 -0.533761 -0.531233 -0.506207 -0.458765 -0.450984 -0.450900 -0.413666 -0.408569 -0.402851 -0.387627 -0.383797 -0.332507 -0.327999 -0.308876 -0.305486 -0.270464 -0.269069 -0.255339 -0.250048 -0.239548 -0.236564 -0.134434 -0.121021 -0.037701 -0.032023 0.027955 0.028878 0.053748 0.060658 0.087566 0.094771 0.116041 0.136827 0.137521 0.160905 0.198569 0.214043 0.222241 0.226459 0.261912 0.261939 0.277840 0.281478 0.307190 0.308089 0.322320 0.325003 0.340249 0.341670 0.385183 0.386875 0.474455 0.495442 0.501549 0.502710 0.519771 0.524507 0.550782 0.572592 0.580212 0.590754 0.640903 0.646335 0.646603 0.667427 0.681237 0.695093 0.709223 0.728502 0.732686 0.788353 0.791678 0.796861 0.810154 0.817992 0.837217 0.846084 0.855156 0.884730 0.907021 0.922463 0.943232 1.041728 1.074078 1.100566 1.206568 1.254368 1.298893 1.412869 1.480952 1.626768 1.639932 5.827803 5.829965 5.862742 5.864961 5.867914 5.871121 8.553298 8.583088 22.313608 22.350887 22.460399 22.533408 31.395728 31.398263 31.415038 31.462471 41.509670 41.512376 217.414988 217.448030 137.017355 137.017382 29.117296 29.117336 22.047043 22.047154 22.044799 22.045738 15.958826 15.959185 15.960748 15.958447 21.400795 21.400787 20.478032 20.478046 20.501327 20.501329 20.502644 20.502645 2.050402 2.431453 2.332856 2.269982 2.069702 2.393407 2.957338 2.554149 2.074460 1.653835 1.900057 2.016076 1.690019 1.305331 1.594808 2.053605 1.941608 1.419730 1.825873 1.562723 1.860832 2.484930 2.164677 2.113302 2.212597 2.445458 2.452979 2.318782 2.069174 2.207667 2.413454 2.222975 2.273524 3.068976 3.043219 2.393550 2.329250 1.792502 1.803908 1.487118 1.503310 2.025338 1.663977 1.852447 2.646962 2.485729 1.733686 1.134763 1.188713 2.433543 1.345672 1.981884 2.352860 1.907156 1.977315 2.554614 2.853121 2.558938 1.845262 1.729088 1.750057 1.872379 2.553264 3.444915 3.335413 2.134110 2.805361 2.885542 3.067004 2.193061 2.147843 2.272736 2.555801 2.543431 2.690590 2.863098 2.542905 2.671273 2.885018 2.517358 2.673287 2.731396 2.855496 2.740915 2.860617 2.930287 2.950359 2.903239 2.960442 2.962218 2.818135 3.107183 3.216592 2.816295 2.992867 2.845223 2.660290 3.329837 3.953554 4.149456 3.935801 3.562068 5.068983 5.107688 16.511957 16.512339 16.544421 16.504060 16.503652 16.549162 34.724637 34.736385 57.397183 57.396720 57.414903 57.382516 80.069943 80.071687 80.079462 80.074469 105.846215 105.845732 561.653748 561.689947 1.438789349248D+03 PT581.200S 2018-02-23T10:27:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N N N C C C C H H H H 0.180201 0.180198 -0.159715 -0.159715 -0.426373 -0.426365 -0.411372 -0.411371 -0.101898 -0.101906 0.273921 0.273934 0.291703 0.291705 0.353527 0.353527 0.00000 -14.09740 -14.06492 -14.06491 -10.06272 -10.06272 -10.04271 -10.04266 -9.23250 -9.23249 -7.06206 -7.06206 -7.04332 -7.04332 -7.04248 -7.04248 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-0.02219 -0.31924 0.26352 0.14434 -0.00405 -0.17270 -0.45967 1.25549 -0.86748 -0.18407 1.27654 0.11455 0.38149 -0.16504 -2.10694 0.61719 0.53805 -1.07099 0.00217 -0.39122 -0.33477 -0.32152 0.16662 -0.37874 -0.03775 0.67015 0.05198 0.11901 0.91794 0.24482 0.01304 -0.28909 -0.03143 -0.00963 0.06890 0.05222 0.05515 -0.01138 -0.03553 -0.05429 0.01091 -0.00382 -0.06951 -0.03972 -0.04219 0.01439 -0.00851 0.03722 0.00008 -0.00683 -0.00836 -0.01126 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|16 H 1S|2S 0.74390 1.22392 0.97512 1.01110 1.11509 0.89268 1.79671 1.78611 1.80209 0.22808 0.22895 0.22754 0.84371 0.70903 0.91417 0.83343 0.61051 0.91274 0.74390 1.22392 0.97512 1.01110 1.11509 0.89268 1.79671 1.78611 1.80209 0.22808 0.22895 0.22754 0.84371 0.70903 0.91417 0.83343 0.61052 0.91273 1.13254 0.85914 0.98085 0.84043 1.10328 1.22101 1.05231 0.29907 0.39876 0.31350 1.13254 0.85914 0.98085 0.84043 1.10328 1.22101 1.05230 0.29907 0.39876 0.31350 1.15964 0.83061 0.84614 0.85289 0.97011 0.84673 1.11782 0.19849 0.20803 0.34452 1.15964 0.83061 0.84613 0.85289 0.97011 0.84673 1.11783 0.19848 0.20802 0.34453 1.15911 0.83124 0.82143 0.69917 0.99762 1.00603 1.12204 0.20530 0.22906 0.32594 1.15911 0.83124 0.82143 0.69917 0.99763 1.00603 1.12203 0.20531 0.22906 0.32593 1.17442 0.81412 0.74393 0.57055 0.77495 0.86998 0.91360 0.01407 0.09044 0.14855 1.17442 0.81412 0.74393 0.57055 0.77495 0.86999 0.91360 0.01407 0.09044 0.14855 1.17450 0.81441 0.79486 0.11280 0.84746 0.83099 0.81218 0.09426 0.12612 0.10558 1.17450 0.81441 0.79486 0.11280 0.84746 0.83099 0.81218 0.09426 0.12612 0.10558 0.51361 0.18490 0.51361 0.18490 0.48337 0.16266 0.48337 0.16266 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N N N C C C C H H H H 0.145120 0.145121 -0.200889 -0.200889 -0.374967 -0.374967 -0.396944 -0.396945 -0.114611 -0.114608 0.286836 0.286832 0.301489 0.301489 0.353966 0.353966 0.00000 -1.05518591e-05 1.48993911e-05 1.62557648e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 4.1318 4.1318 -105.1830 -70.4140 -83.3584 8.5356 -0.0002 -0.0002 -18.8645 15.9045 2.9600 8.5356 -0.0002 -0.0002 0.0014 0.0023 11.5994 -0.0002 0.0011 17.6565 0.0010 0.0007 3.0671 -14.9135 -2163.1567 -815.9603 -256.8489 -114.0725 -0.0017 -178.3177 0.0039 -0.0014 0.0059 -487.1148 -418.5923 -202.9110 0.0011 -0.0001 -54.0282 0 -1443.5515691 9.324E-9 2.427E-4 -14.0252931,11.8245754,2.2007177,6.3460101,-0.0001652,-0.0001277 C01 [X(C4H4Cl2N4O2)] -0.0000106 0.0000149 1.6255765 @ -0.000244394 -0.000306974 -0.000138495 0.000244430 0.000306241 -0.000138238 -0.000333075 -0.000113912 -0.000199655 0.000334870 0.000112155 -0.000196306 0.000176764 -0.000132379 0.000299516 -0.000175207 0.000130138 0.000301062 0.000252501 0.000060951 -0.000106923 -0.000250439 -0.000061819 -0.000108516 -0.000133400 0.000230443 0.000160315 0.000133245 -0.000230397 0.000159801 0.000503795 0.000705866 -0.000025918 -0.000508888 -0.000700339 -0.000033563 0.000041619 -0.000088154 -0.000027005 -0.000041928 0.000088420 -0.000027172 0.000004521 -0.000021212 0.000040671 -0.000004414 0.000020972 0.000040426 206.97439999999995 AuxInfo=1/0/N:9,10,12,11,1,2,7,8,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,11.1,12.1/rA:16ClClO1O1NNNNCCC3C3HHHH/rB:;;;s1;s2;;;s5s7;s6s8s9;s3s5s8;s4s6s7;s9;s10;s7;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000257084 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H4Cl2N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.97439999999995 0 1 AuxInfo=1/0/N:9,10,12,11,1,2,7,8,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,11.1,12.1/rA:16ClClO1O1NNNNCCC3C3HHHH/rB:;;;s1;s2;;;s5s7;s6s8s9;s3s5s8;s4s6s7;s9;s10;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18029.inp" -scrdir="/scratch/" chk=000257084-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 14 14 14 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 0 0 0 0 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 (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| 0.000616 0.000235 0.021909 0.008135 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.080633e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 922.0654944812 144 328 144 53 53 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.97439999999995 AuxInfo=1/0/N:9,10,12,11,1,2,7,8,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,11.1,12.1/rA:16ClClO1O1NNNNCCC3C3HHHH/rB:;;;s1;s2;;;s5s7;s6s8s9;s3s5s8;s4s6s7;s9;s10;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 6.443142 0.000000 3.155692 5.389935 0.000000 5.389958 3.155683 5.754469 0.000000 1.819871 4.929335 2.412519 4.646160 0.000000 4.929349 1.819871 4.646162 2.412521 3.485070 0.000000 3.220559 3.919022 4.280468 2.382521 2.503617 2.243874 0.000000 3.919027 3.220542 2.382520 4.280465 2.243870 2.503617 3.125937 0.000000 2.805507 4.080318 3.611862 3.618674 1.480301 2.372079 1.465325 2.377005 0.000000 4.080321 2.805504 3.618674 3.611860 2.372076 1.480301 2.377005 1.465326 1.584219 0.000000 2.791613 4.493502 1.243951 4.832085 1.442890 3.520694 3.219434 1.403421 2.420508 2.417010 0.000000 4.493532 2.791615 4.832112 1.243950 3.520704 1.442892 1.403421 3.219452 2.417011 2.420512 3.788794 0.000000 3.166186 4.774364 4.451388 4.278349 2.123844 3.018405 2.143790 3.265448 1.101019 2.263307 3.294335 3.127476 0.000000 4.774359 3.166195 4.278347 4.451388 3.018401 2.123844 3.265448 2.143791 2.263306 1.101020 3.127484 3.294334 2.483656 0.000000 3.128103 4.832847 4.827877 2.703273 2.998377 3.203401 1.018905 4.040381 2.197477 3.368089 3.890475 2.114854 2.604926 4.208285 0.000000 4.832851 3.128093 2.703268 4.827883 3.203394 2.998383 4.040386 1.018905 3.368089 2.197477 2.114854 3.890503 4.208283 2.604922 4.976811 0.000000 C4H4Cl2N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.97439999999995 AuxInfo=1/0/N:9,10,12,11,1,2,7,8,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,11.1,12.1/rA:16ClClO1O1NNNNCCC3C3HHHH/rB:;;;s1;s2;;;s5s7;s6s8s9;s3s5s8;s4s6s7;s9;s10;s7;s8;/rC:;;;;;;;;;;;;;;;; 1.3074618 0.4915454 0.4008053 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= 3916 NPrTT= 19568 LenC2= 3563 LenP2D= 12160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.17D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1443.27700120154 -1441.95697900985 1.320022191695 -1443.08255039660 -1.125571386750 -1443.54073619640 -0.458185799805 -1443.53618499711 0.004551199294 -1443.52878061421 0.007404382899 -1443.55099034288 -0.022209728670 -1443.55132251907 -0.000332176189 -1443.55136376144 -0.000041242377 -1443.55136448328 -0.000000721839 -1443.55157051235 -0.000206029071 -1443.55157084831 -0.000000335956 -1443.55157083037 0.000000017939 -1443.55157085438 -0.000000024006 -1443.55157085974 -0.000000005363 -1443.55157086010 -0.000000000364 -1443.55157086010 -0.000000000001 -1443.55157086012 -0.000000000017 -1443.55157086 18 1.438789371874e+03 -5.254811300929e+03 1.450404863714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109010. IVT= 82750 IEndB= 82750 NGot= 402653184 MDV= 348068415 LenX= 348068415 LenY= 348047238 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= 10440 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56031304. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.46D-15 1.96D-09 XBig12= 2.19D+02 4.77D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.46D-15 1.96D-09 XBig12= 6.53D+01 1.99D+00. 48 vectors produced by pass 2 Test12= 9.46D-15 1.96D-09 XBig12= 5.79D-01 1.48D-01. 48 vectors produced by pass 3 Test12= 9.46D-15 1.96D-09 XBig12= 8.56D-04 5.08D-03. 46 vectors produced by pass 4 Test12= 9.46D-15 1.96D-09 XBig12= 1.03D-06 1.13D-04. 10 vectors produced by pass 5 Test12= 9.46D-15 1.96D-09 XBig12= 1.32D-10 1.66D-06. 3 vectors produced by pass 6 Test12= 9.46D-15 1.96D-09 XBig12= 5.35D-14 4.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 251 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.783 10.996 90.863 0.000 0.001 63.066 229.771 27.918 167.808 0.001 0.001 122.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT488.400S 2018-02-23T10:29:56.000+01:00 -100.75576 -100.75576 -18.77097 -18.77097 -14.09739 -14.09739 -14.06491 -14.06490 -10.06272 -10.06271 -10.04270 -10.04266 -9.23251 -9.23250 -7.06206 -7.06206 -7.04332 -7.04332 -7.04249 -7.04249 -1.01555 -0.99865 -0.95514 -0.90983 -0.88885 -0.85589 -0.76439 -0.76255 -0.71000 -0.62875 -0.59778 -0.57512 -0.53376 -0.53123 -0.50620 -0.45876 -0.45098 -0.45090 -0.41366 -0.40857 -0.40285 -0.38762 -0.38379 -0.33252 -0.32801 -0.30887 -0.30548 -0.27046 -0.26906 -0.25534 -0.25005 -0.23955 -0.23656 -0.13443 -0.12102 -0.03770 -0.03201 0.02796 0.02888 0.05375 0.06066 0.08758 0.09477 0.11605 0.13683 0.13754 0.16092 0.19859 0.21404 0.22226 0.22651 0.26196 0.26196 0.27786 0.28150 0.30721 0.30810 0.32235 0.32504 0.34029 0.34170 0.38521 0.38692 0.47446 0.49546 0.50157 0.50270 0.51980 0.52453 0.55079 0.57260 0.58022 0.59077 0.64092 0.64633 0.64659 0.66745 0.68125 0.69511 0.70924 0.72852 0.73270 0.78836 0.79170 0.79686 0.81017 0.81797 0.83723 0.84612 0.85517 0.88476 0.90701 0.92247 0.94323 1.04176 1.07407 1.10061 1.20660 1.25436 1.29890 1.41286 1.48094 1.62678 1.63994 5.82777 5.82993 5.86274 5.86499 5.86794 5.87112 8.55329 8.58309 22.31361 22.35089 22.46040 22.53341 31.39573 31.39827 31.41504 31.46248 41.50967 41.51238 217.41498 217.44802 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N N N C C C C H H H H 0.145112 0.145113 -0.200911 -0.200910 -0.374997 -0.374997 -0.397055 -0.397055 -0.114523 -0.114520 0.286934 0.286930 0.301480 0.301478 0.353961 0.353961 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 O O N N N N C C C C 0.145112 0.145113 -0.200911 -0.200910 -0.374997 -0.374997 -0.043094 -0.043094 0.186956 0.186958 0.286934 0.286930 0.00000 3.70487576e-06 -1.29703111e-05 1.62559567e+00 1.25782707e+02 1.09958583e+01 9.08625549e+01 3.86300136e-04 6.08244471e-04 6.30655610e+01 -11.0389 -7.7243 0.0011 0.0015 0.0025 1.5704 48.8451 84.0563 89.3013 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 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 48.8434 84.0517 89.2939 165.9936 171.1344 189.0061 196.1023 293.3219 342.3248 435.2860 457.1262 475.3800 492.7689 533.8053 588.6647 603.9964 675.5701 678.2259 708.7489 742.8272 834.9754 866.8244 974.0704 978.3529 1004.7804 1086.2057 1090.3223 1090.9877 1132.8800 1202.6941 1222.8676 1309.3912 1317.0295 1336.4617 1370.8478 1379.8801 1714.1841 1725.0305 3062.9269 3074.8145 3601.8569 3601.9944 14.2902 13.1077 14.0152 7.5838 9.2705 13.5663 11.9487 21.0628 6.0694 4.7504 11.6447 1.1622 1.3794 8.0780 5.1729 6.3463 12.1561 11.1629 9.3981 8.0598 6.9742 2.6865 5.4743 4.8644 3.0760 3.0946 4.9777 8.1128 4.9773 2.5782 1.8824 1.2426 1.8480 1.3011 1.5651 1.5674 10.3766 10.4249 1.0882 1.0889 1.0795 1.0797 0.0201 0.0546 0.0658 0.1231 0.1600 0.2855 0.2707 1.0677 0.4191 0.5303 1.4337 0.1547 0.1974 1.3562 1.0561 1.3641 3.2688 3.0254 2.7815 2.6203 2.8648 1.1893 3.0602 2.7433 1.8297 2.1512 3.4865 5.6893 3.7636 2.1972 1.6585 1.2552 1.8887 1.3692 1.7329 1.7584 17.9647 18.2775 6.0151 6.0659 8.2515 8.2536 0.3109 0.3567 8.0361 10.3244 3.4285 2.9083 17.5295 1.2130 35.3533 20.8661 3.8383 166.0240 76.7183 3.8664 68.0597 11.4346 43.7108 17.5899 61.5274 50.2619 23.6318 2.2952 41.2318 4.4619 5.1685 38.7626 0.0197 226.4875 0.0096 237.9750 0.0183 92.2876 69.6586 7.3917 30.6941 10.9215 641.5688 262.8240 1.8972 35.9838 2.2460 143.2886 17 17 8 8 7 7 7 7 6 6 6 6 1 1 1 1 0.18 -0.04 0.30 -0.18 0.04 0.30 0.09 0.13 -0.16 -0.09 -0.13 -0.16 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.08 -0.27 0.01 0.08 -0.27 -0.02 0.01 -0.14 0.02 -0.01 -0.14 0.05 0.07 -0.15 -0.05 -0.07 -0.15 -0.10 0.10 -0.16 0.10 -0.10 -0.16 -0.01 -0.10 -0.37 0.01 0.10 -0.37 0.09 -0.03 -0.02 -0.09 0.03 -0.02 0.30 -0.27 0.36 -0.30 0.27 0.36 -0.01 0.07 -0.14 0.01 -0.07 -0.14 -0.08 0.04 -0.12 0.08 -0.04 -0.12 -0.02 0.03 -0.17 0.02 -0.03 -0.17 0.15 -0.10 0.07 -0.15 0.10 0.07 -0.05 0.02 -0.16 0.05 -0.02 -0.16 -0.19 0.14 0.04 0.19 -0.14 0.04 -0.23 0.22 -0.10 -0.23 0.22 0.10 0.23 -0.03 0.08 0.23 -0.03 -0.08 0.08 -0.11 0.15 0.08 -0.11 -0.15 0.11 -0.14 0.08 0.11 -0.14 -0.08 -0.02 -0.19 0.09 -0.02 -0.19 -0.09 0.14 -0.09 0.05 0.14 -0.09 -0.05 -0.12 -0.26 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