Gaussian 09 GINC-KIMIK2024 CBGUSER 000250593 EM64L-G09RevD.01 10-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 155.51869999999997 0 1 AuxInfo=1/0/N:8,9,7,10,6,1,4,5,2,3/E:(1,2)/CRV:3.3,4.3,9.1,10.1/rA:17ClO1O1NNCC3CCC3HHHHHHH/rB:;;;s1;s4;s2s5s6;s6;s6;s3s4s5;s4;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17108.inp" -scrdir="/scratch/" chk=000250593.chk nprocshared=4 mem=7GB #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 000250593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 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 (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 4 4 5 5 6 6 6 8 8 8 9 9 9 5 7 10 6 10 11 7 10 7 8 9 12 13 14 15 16 17 1.6843 1.1965 1.2016 1.4985 1.4035 1.0094 1.4236 1.4509 1.5738 1.5223 1.5223 1.0994 1.1004 1.0974 1.0994 1.0974 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 1 1 7 4 4 4 7 7 8 2 2 5 6 6 6 12 12 13 6 6 6 15 15 16 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 7 10 10 7 8 9 8 9 9 5 6 6 12 13 14 13 14 14 15 16 17 16 17 17 4 5 5 113.8704 122.3838 123.7457 124.1069 121.2689 114.6242 102.4596 111.0504 111.0488 109.3026 109.3021 113.1242 125.1902 130.2415 104.5682 112.2703 111.1948 111.8251 107.0844 107.0239 107.1453 112.27 111.8247 111.1952 107.0237 107.0846 107.1455 129.3099 126.2125 104.4775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 6 6 11 11 1 1 10 10 1 1 7 7 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 7 7 7 7 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 8 9 7 8 9 3 5 3 5 2 6 2 6 3 4 3 4 2 5 2 5 2 5 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 0.0111 -116.59 116.611 179.9919 63.3908 -63.4082 179.997 -0.006 0.0165 -179.9865 -0.0178 179.9929 179.9985 0.0091 0.0104 -179.9867 179.9946 -0.0025 180.0 -0.0115 -62.1505 117.838 62.1525 -117.8589 51.9149 171.8682 -68.4034 -60.4032 59.5501 179.2785 177.5641 -62.4825 57.2459 -51.9089 68.4087 -171.8626 60.4081 -179.2744 -59.5456 -177.559 -57.2414 62.4873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 102 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2923 LenP2D= 10409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.71D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00463 0.00471 0.00474 0.00686 0.00852 0.01152 0.01198 0.01396 0.04478 0.05654 0.05657 0.05774 0.05805 0.06345 0.08000 0.12183 0.14201 0.15793 0.16000 0.16000 0.16000 0.16006 0.16025 0.17621 0.18299 0.24605 0.24946 0.25011 0.25742 0.30128 0.30148 0.30519 0.31561 0.33640 0.33684 0.33749 0.33847 0.33968 0.35193 0.36353 0.39295 0.44339 0.46206 0.99434 1.03540 RFO step: Lambda=-7.10778103D-06. 1 2 3 0.00216747 0.00000422 0.00000000 0.00000436 0.00000202 0.00000202 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 3.37493 2.35871 2.35624 2.80252 2.61442 1.92564 2.64677 2.75402 2.95012 2.92571 2.92570 2.08487 2.08437 2.08867 2.08486 2.08867 2.08437 2.00366 2.16608 2.11344 2.16582 2.11687 2.00050 1.78172 1.95592 1.95594 1.90748 1.90744 1.94748 2.24504 2.20774 1.83041 1.93851 1.91279 1.92090 1.89747 1.89715 1.89633 1.93851 1.92089 1.91279 1.89715 1.89747 1.89634 2.26829 2.20641 1.80849 0.00031 -2.03875 2.03933 -3.14156 1.10257 -1.10253 3.14153 -0.00014 0.00020 -3.14147 -0.00057 -3.14125 3.14099 0.00031 -0.00023 3.14144 3.14140 -0.00012 -3.14106 -0.00035 -1.06735 2.07336 1.06842 -2.07406 0.90502 3.00191 -1.19680 -1.05691 1.03999 3.12446 3.11470 -1.07159 1.01288 -0.90500 1.19681 -3.00190 1.05691 -3.12447 -1.03999 -3.11468 -1.01286 1.07161 0.00025 -0.00026 -0.00131 0.00032 0.00010 -0.00009 -0.00087 0.00032 0.00030 -0.00029 -0.00029 0.00001 0.00003 -0.00007 0.00001 -0.00007 0.00003 -0.00013 0.00005 0.00008 0.00021 -0.00056 0.00035 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00041 -0.00038 -0.00003 0.00004 0.00003 0.00003 -0.00005 -0.00004 0.00000 0.00004 0.00003 0.00003 -0.00004 -0.00005 -0.00001 0.00025 -0.00008 -0.00016 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00005 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00205 0.00062 -0.00016 0.00053 0.00079 -0.00043 -0.00264 0.00076 0.00171 0.00059 0.00059 -0.00048 -0.00047 -0.00067 -0.00048 -0.00067 -0.00047 -0.00104 0.00102 0.00002 0.00053 -0.00129 0.00076 0.00029 -0.00029 -0.00029 0.00042 0.00040 -0.00041 0.00149 -0.00129 -0.00020 0.00066 -0.00045 0.00040 -0.00045 -0.00056 0.00039 0.00066 0.00040 -0.00045 -0.00056 -0.00045 0.00039 0.00026 -0.00045 0.00019 0.00013 -0.00039 0.00063 0.00010 -0.00042 0.00060 0.00000 -0.00005 0.00004 -0.00002 -0.00033 0.00013 -0.00032 0.00014 -0.00011 -0.00006 -0.00012 -0.00006 0.00030 -0.00015 0.00029 -0.00016 0.00031 -0.00014 -0.00085 -0.00128 -0.00084 -0.00129 -0.00172 -0.00128 -0.00181 -0.00224 -0.00180 0.00085 0.00084 0.00129 0.00127 0.00127 0.00171 0.00181 0.00180 0.00224 0.00036 -0.00039 -0.00132 0.00105 -0.00027 0.00008 -0.00152 0.00061 0.00037 -0.00150 -0.00147 0.00038 0.00043 0.00017 0.00038 0.00018 0.00044 0.00037 -0.00041 0.00005 0.00095 -0.00210 0.00115 -0.00038 0.00064 0.00061 -0.00080 -0.00058 0.00035 0.00166 -0.00144 -0.00021 -0.00033 0.00040 -0.00009 -0.00024 0.00014 0.00012 -0.00032 -0.00003 0.00039 0.00012 -0.00024 0.00008 0.00115 -0.00022 -0.00093 -0.00132 -0.00046 -0.00193 -0.00062 0.00024 -0.00124 0.00042 0.00026 -0.00026 -0.00041 0.00310 -0.00200 0.00320 -0.00191 0.00106 0.00121 0.00096 0.00112 -0.00313 0.00184 -0.00294 0.00202 -0.00338 0.00158 -0.00234 -0.00259 -0.00225 -0.00177 -0.00201 -0.00167 -0.00073 -0.00098 -0.00064 0.00232 0.00225 0.00257 0.00186 0.00178 0.00211 0.00070 0.00062 0.00095 0.00241 0.00022 -0.00148 0.00157 0.00052 -0.00036 -0.00415 0.00136 0.00208 -0.00091 -0.00088 -0.00010 -0.00003 -0.00050 -0.00010 -0.00049 -0.00003 -0.00067 0.00060 0.00007 0.00149 -0.00340 0.00191 -0.00009 0.00035 0.00032 -0.00038 -0.00018 -0.00006 0.00314 -0.00273 -0.00041 0.00033 -0.00005 0.00031 -0.00069 -0.00042 0.00051 0.00034 0.00037 -0.00006 -0.00044 -0.00069 0.00047 0.00141 -0.00067 -0.00074 -0.00119 -0.00085 -0.00130 -0.00052 -0.00019 -0.00064 0.00042 0.00021 -0.00022 -0.00044 0.00279 -0.00187 0.00289 -0.00177 0.00095 0.00115 0.00085 0.00106 -0.00283 0.00168 -0.00264 0.00187 -0.00307 0.00144 -0.00319 -0.00387 -0.00309 -0.00305 -0.00373 -0.00295 -0.00254 -0.00322 -0.00244 0.00317 0.00309 0.00386 0.00314 0.00305 0.00382 0.00250 0.00242 0.00319 3.37734 2.35893 2.35476 2.80409 2.61494 1.92529 2.64262 2.75539 2.95220 2.92480 2.92483 2.08476 2.08434 2.08817 2.08476 2.08818 2.08434 2.00299 2.16668 2.11351 2.16731 2.11347 2.00241 1.78163 1.95627 1.95626 1.90710 1.90726 1.94742 2.24818 2.20501 1.83000 1.93885 1.91274 1.92121 1.89678 1.89673 1.89684 1.93885 1.92126 1.91273 1.89672 1.89679 1.89681 2.26970 2.20574 1.80775 -0.00088 -2.03960 2.03803 3.14111 1.10238 -1.10317 -3.14123 0.00007 -0.00002 3.14128 0.00222 3.14006 -3.13931 -0.00146 0.00072 -3.14059 -3.14094 0.00093 3.13930 0.00133 -1.06999 2.07523 1.06534 -2.07262 0.90182 2.99804 -1.19989 -1.05996 1.03625 3.12151 3.11216 -1.07481 1.01044 -0.90183 1.19990 -2.99804 1.06004 -3.12142 -1.03617 -3.11217 -1.01044 1.07480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001306 0.000213 0.007195 0.002168 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.730066e-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 4 4 5 5 6 6 6 8 8 8 9 9 9 5 7 10 6 10 11 7 10 7 8 9 12 13 14 15 16 17 1.7859 1.2482 1.2469 1.483 1.3835 1.019 1.4006 1.4574 1.5611 1.5482 1.5482 1.1033 1.103 1.1053 1.1033 1.1053 1.103 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0013|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 10 1 1 7 4 4 4 7 7 8 2 2 5 6 6 6 12 12 13 6 6 6 15 15 16 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 7 10 10 7 8 9 8 9 9 5 6 6 12 13 14 13 14 14 15 16 17 16 17 17 4 5 5 114.8014 124.1073 121.0913 124.0924 121.2874 114.6201 102.085 112.0662 112.0669 109.2903 109.2882 111.5824 128.6311 126.4941 104.8748 111.0686 109.5947 110.0593 108.7173 108.6989 108.6517 111.0684 110.0589 109.5947 108.6989 108.7173 108.6522 129.9634 126.418 103.6186 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 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 10 10 10 11 11 11 6 6 11 11 1 1 10 10 1 1 7 7 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 7 7 7 7 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 8 9 7 8 9 3 5 3 5 2 6 2 6 3 4 3 4 2 5 2 5 2 5 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 0.0177 -116.8118 116.8451 180.0021 63.1725 -63.1705 -180.0035 -0.0079 0.0116 180.0072 -0.0325 180.0196 -180.0344 0.0176 -0.0131 -180.0089 -180.0112 -0.007 180.0306 -0.02 -61.1544 118.795 61.2157 -118.8349 51.8536 171.9968 -68.5718 -60.5563 59.5869 179.0183 178.459 -61.3977 58.0336 -51.8528 68.5722 -171.996 60.5562 -179.0187 -59.5869 -178.4579 -58.0328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 155.51869999999997 AuxInfo=1/0/N:8,9,7,10,6,1,4,5,2,3/E:(1,2)/CRV:3.3,4.3,9.1,10.1/rA:17ClO1O1NNCC3CCC3HHHHHHH/rB:;;;s1;s4;s2s5s6;s6;s6;s3s4s5;s4;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.085855 0.000000 3.071211 4.648815 0.000000 3.872115 3.574520 2.355948 0.000000 1.684297 2.328421 2.368287 2.256812 0.000000 4.019052 2.518258 3.601271 1.498467 2.372894 0.000000 2.748176 1.196525 3.564826 2.395817 1.423588 1.573822 0.000000 4.961556 3.129673 4.566406 2.490281 3.426530 1.522299 2.525516 0.000000 4.961636 3.129672 4.566566 2.490253 3.426705 1.522295 2.525504 2.540664 0.000000 2.734744 3.558239 1.201578 1.403535 1.450896 2.432586 2.419282 3.482392 3.482539 0.000000 4.793313 4.527509 2.726955 1.009351 3.232766 2.210051 3.371316 2.889084 2.889166 2.136031 0.000000 4.764780 3.412346 4.370641 2.715134 3.388539 2.189651 2.792167 1.099391 3.503769 3.416113 3.130072 0.000000 5.342231 2.938616 5.468257 3.448545 3.954080 2.177031 2.769416 1.100378 2.832935 4.327975 3.928527 1.769263 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0.69527 0.36814 0.01224 0.06948 -0.25110 -0.27048 -0.48173 -0.10334 0.38286 0.15743 0.01723 -0.03734 0.08434 0.26641 -0.36327 -0.31078 0.63245 0.26779 -0.03919 -0.54809 -0.32930 -1.27577 -0.62961 1.36847 -0.80787 0.26906 0.10887 -1.50636 0.33871 -0.86049 0.00948 0.41874 0.09231 -0.11875 0.11301 0.01948 0.03733 -0.01139 -0.07537 -0.04381 -0.00274 -0.05681 -0.12440 0.07819 -0.02897 0.00409 -0.00942 0.00613 -0.01494 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74389 1.22395 0.97478 1.01087 1.11785 0.87208 1.78543 1.79513 1.80562 0.22859 0.22749 0.22722 0.70793 0.83384 0.96004 0.52807 0.71709 0.97336 1.13245 0.85919 0.97787 0.82251 1.29170 1.09554 1.02373 0.41303 0.18887 0.34729 1.13245 0.85923 0.97634 0.81850 1.12825 1.22561 1.06111 0.25357 0.35657 0.36703 1.15912 0.83122 0.81521 0.73437 0.93204 0.97035 1.21739 0.09596 0.17317 0.49653 1.15936 0.83084 0.82924 0.82155 0.89828 0.94322 1.19895 0.20534 0.22698 0.48355 1.17442 0.81397 0.74044 0.48702 0.85042 0.78288 0.91413 -0.02469 0.02340 0.02757 1.17451 0.81400 0.79156 0.21823 0.84227 0.91074 0.74692 0.01957 0.09740 0.13881 1.17421 0.81428 0.72642 0.69278 0.91245 0.93954 0.87838 0.19170 0.22543 0.14007 1.17421 0.81428 0.72642 0.69279 0.91243 0.93954 0.87840 0.19168 0.22542 0.14011 1.17443 0.81447 0.79167 0.07376 0.88544 0.83967 0.79456 0.08179 0.12404 0.14377 0.49133 0.18908 0.50989 0.24795 0.50770 0.24564 0.51175 0.26466 0.50989 0.24795 0.51175 0.26466 0.50770 0.24564 -3.9883 -2.0843 0.0001 4.5001 -66.5516 -70.3851 -62.7300 10.4493 0.0007 -0.0021 0.0040 -3.8295 3.8255 10.4493 0.0007 -0.0021 -47.6968 -48.8092 0.0062 -15.5184 7.8921 0.0034 -11.4704 -7.3924 0.0005 -0.0018 -1158.9580 -642.4458 -223.5836 -19.2090 0.0190 -25.8132 -0.0173 0.0162 -0.0139 -303.0715 -229.6104 -145.5854 -0.0101 0.0094 -28.5824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.51869999999997 AuxInfo=1/0/N:8,9,7,10,6,1,4,5,2,3/E:(1,2)/CRV:3.3,4.3,9.1,10.1/rA:17ClO1O1NNCC3CCC3HHHHHHH/rB:;;;s1;s4;s2s5s6;s6;s6;s3s4s5;s4;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.220595 0.000000 3.168528 4.752637 0.000000 3.948287 3.585101 2.384261 0.000000 1.785937 2.387988 2.415818 2.233261 0.000000 4.096428 2.512544 3.629732 1.483030 2.349781 0.000000 2.820551 1.248176 3.594107 2.367691 1.400613 1.561136 0.000000 5.059585 3.106654 4.628143 2.514264 3.433485 1.548221 2.535954 0.000000 5.060143 3.107050 4.628435 2.514269 3.433804 1.548215 2.535916 2.560736 0.000000 2.831411 3.613448 1.246869 1.383492 1.457367 2.415523 2.405487 3.501083 3.501354 0.000000 4.863478 4.550268 2.711843 1.019007 3.211691 2.220939 3.359856 2.937126 2.937122 2.099634 0.000000 4.848199 3.398718 4.423472 2.731438 3.388448 2.200511 2.791777 1.103263 3.523861 3.428967 3.165450 0.000000 5.411897 2.864844 5.518095 3.453149 3.939681 2.181513 2.761231 1.103002 2.812179 4.330652 3.966010 1.792988 0.000000 6.004599 4.134243 5.087530 2.845494 4.300091 2.189177 3.503825 1.105277 2.793208 4.064019 2.886461 1.794631 1.793889 0.000000 4.849200 3.399350 4.423989 2.731436 3.389005 2.200502 2.791726 3.523860 1.103262 3.429434 3.165429 4.373900 3.826846 3.802678 0.000000 6.005071 4.134536 5.087800 2.845497 4.300346 2.189165 3.503792 2.793193 1.105277 4.064254 2.886457 3.802670 3.151690 2.569704 1.794631 0.000000 5.412416 2.865271 5.518339 3.453151 3.939954 2.181508 2.761185 2.812188 1.103002 4.330868 3.966009 3.826849 2.613219 3.151721 1.792988 1.793894 0.000000 1.6996063 0.9432375 0.7003240 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2921 LenP2D= 10362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.66D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -913.756807513064 -912.979279909627 0.777527603438 -913.702990619394 -0.723710709768 -914.063216270891 -0.360225651496 -914.059893773029 0.003322497862 -914.075132055534 -0.015238282505 -914.082662103500 -0.007530047966 -914.082869541501 -0.000207438001 -914.082883305492 -0.000013763991 -914.082885187583 -0.000001882091 -914.082865765622 0.000019421961 -914.082865926867 -0.000000161245 -914.082865775137 0.000000151730 -914.082866022614 -0.000000247478 -914.082866033694 -0.000000011079 -914.082866033911 -0.000000000217 -914.082866033977 -0.000000000067 -914.082866033990 -0.000000000012 -914.082866033995 -0.000000000005 -914.082866034 19 9.112978791341e+02 -3.429769296949e+03 9.668841554353e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29189099. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56911163e+00 -8.20013237e-01 4.71053973e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.040332134 0.029587250 -0.000000239 -0.029431740 0.073030507 0.000002205 0.059728601 -0.036307711 -0.000003610 0.004948277 0.025895381 0.000008793 -0.046598854 -0.029527063 -0.000007908 0.015977777 -0.002207195 -0.000010835 0.034115729 -0.077880153 0.000012785 -0.008023969 0.003451898 0.011452294 -0.008029013 0.003450971 -0.011450849 -0.065525001 0.023217526 -0.000002090 0.001590785 -0.008431120 -0.000000323 0.004037976 0.000125044 0.000952542 -0.001112083 0.002864386 -0.001915886 -0.002467639 -0.005130081 -0.002545821 0.004037109 0.000125217 -0.000952438 -0.002467532 -0.005129670 0.002544252 -0.001112557 0.002864814 0.001917127 0.077880153 0.024364404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.096258727214 -914.096287263206 -0.000028535992 -914.096281057621 0.000006205585 -914.096289295758 -0.000008238137 -914.096289835417 -0.000000539659 -914.096289836100 -0.000000000683 -914.096289851695 -0.000000015595 -914.096289852190 -0.000000000495 -914.096289852216 -0.000000000025 -914.096289852207 0.000000000009 -914.096289852 10 9.107695432189e+02 -3.411836995209e+03 9.582436629935e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29188543. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 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 O O O O O O O O O O O O O O O O O O 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 -100.752440 -18.777547 -18.767502 -14.102956 -14.055414 -10.060818 -10.038947 -9.999512 -9.919389 -9.919378 -9.228835 -7.059068 -7.038967 -7.038810 -1.008220 -0.981886 -0.922715 -0.872312 -0.762142 -0.747654 -0.655335 -0.623312 -0.592715 -0.555428 -0.488559 -0.459530 -0.455397 -0.432915 -0.401731 -0.391534 -0.388944 -0.385098 -0.365143 -0.357166 -0.354919 -0.343761 -0.315515 -0.298335 -0.259403 -0.251314 -0.240998 -0.235297 -0.114531 -0.071527 -0.009530 0.045357 0.067556 0.083051 0.092154 0.107216 0.110598 0.128579 0.145319 0.147342 0.153542 0.171983 0.184306 0.188515 0.216704 0.234146 0.239406 0.264168 0.265829 0.276899 0.286959 0.302180 0.326204 0.348724 0.359818 0.369208 0.376579 0.411482 0.429106 0.468159 0.489703 0.490112 0.529931 0.535376 0.566431 0.575591 0.638549 0.641330 0.657971 0.668886 0.712625 0.767252 0.770053 0.778047 0.781888 0.813374 0.839434 0.855841 0.877210 0.899621 0.928781 0.962202 1.034497 1.067029 1.074369 1.078933 1.110248 1.121792 1.166326 1.224876 1.334032 1.451479 1.629938 1.689012 5.825600 5.865036 5.874648 8.581931 22.324355 22.406704 22.543532 22.596794 22.607899 31.395782 31.482374 41.514385 41.529429 217.446636 137.017420 29.117044 29.117477 22.045287 22.044918 15.959407 15.955953 15.960078 15.955487 15.956699 21.401284 20.477634 20.502770 20.503140 2.235689 2.638994 2.357948 2.221057 2.804895 1.635972 1.352178 1.877688 1.730169 1.768995 1.517892 2.064288 1.232327 1.313574 2.248299 1.325429 2.308481 1.240798 1.440349 1.464001 1.497251 1.234081 2.187849 2.479910 2.379093 2.216805 2.171343 2.424813 3.139854 2.259242 2.388113 1.416950 1.479761 1.947449 1.250973 1.171735 1.861225 1.253687 1.099300 1.554809 1.478901 1.142302 1.763176 1.273827 1.452937 2.319285 1.622334 1.379277 1.630474 1.395350 1.536989 1.004278 2.278796 3.259440 2.405479 1.245988 2.906275 2.057499 1.843665 3.477906 2.027994 3.212391 3.007571 2.138742 2.202245 2.379433 2.427714 2.639015 2.455643 2.718628 3.027079 2.801537 2.678189 2.555515 2.848531 2.794894 3.078197 2.829886 3.038922 3.006073 3.173408 2.894102 2.703592 2.936725 2.576230 2.783356 2.561448 3.234635 2.790986 2.561285 3.667106 4.161133 5.118933 5.171432 16.505270 16.546882 16.505268 34.735767 57.399550 57.406464 57.407640 57.398223 57.376830 80.071421 80.074600 105.846131 105.842481 561.684625 9.107695432189D+02 PT306.900S 2018-02-10T09:32:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N C C C C C H H H H H H H 0.266790 -0.152190 -0.178651 -0.425343 -0.597303 0.210434 0.245975 -0.695263 -0.695273 0.276396 0.319591 0.242168 0.246663 0.223589 0.242169 0.223587 0.246660 0.00000 -10.06082 -10.03895 -9.99951 -9.91939 -9.91938 -9.22883 -7.05907 -7.03897 -7.03881 -1.00822 -0.98189 -0.92271 -0.87231 -0.76214 -0.74765 -0.65533 -0.62331 -0.59272 -0.55543 -0.48856 -0.45953 -0.45540 -0.43292 -0.40173 -0.39153 -0.38894 -0.38510 -0.36514 -0.35717 -0.35492 -0.34376 -0.31552 -0.29833 -0.25940 -0.25131 -0.24100 -0.23530 -0.11453 -0.07153 -0.00953 0.04536 0.06756 0.08305 0.09215 0.10722 0.11060 0.12858 0.14532 0.14734 0.15354 0.17198 0.18431 0.18852 0.21670 0.23415 0.23941 0.26417 0.26583 0.27690 0.28696 0.30218 0.32620 0.34872 0.35982 0.36921 0.37658 0.41148 0.42911 0.46816 0.48970 0.49011 0.52993 0.53538 0.56643 0.57559 0.63855 0.64133 0.65797 0.66889 0.71262 0.76725 0.77005 0.77805 0.78189 0.81337 0.83943 0.85584 0.87721 0.89962 0.92878 0.96220 1.03450 1.06703 1.07437 1.07893 1.11025 1.12179 1.16633 1.22488 1.33403 1.45148 1.62994 1.68901 5.82560 5.86504 5.87465 8.58193 22.32436 22.40670 22.54353 22.59679 22.60790 31.39578 31.48237 41.51439 41.52943 217.44664 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.75244 -18.77755 -18.76750 -14.10296 -14.05541 -10.06082 -10.03895 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74391 1.22391 0.97530 1.01074 1.12187 0.87415 1.78451 1.79450 1.80557 0.22904 0.22787 0.22740 0.68955 0.82071 0.95720 0.56530 0.74333 0.98254 1.13255 0.85911 0.98066 0.84915 1.27551 1.06846 1.02551 0.41995 0.21974 0.36479 1.13254 0.85915 0.98015 0.84171 1.10029 1.21272 1.06275 0.26978 0.36865 0.38142 1.15910 0.83121 0.81708 0.72898 0.93944 0.97804 1.20988 0.08126 0.18116 0.48340 1.15948 0.83075 0.83603 0.81941 0.87579 0.92828 1.18590 0.19699 0.21076 0.46578 1.17444 0.81398 0.74071 0.49431 0.84864 0.77943 0.90920 -0.01710 0.02544 0.04912 1.17454 0.81404 0.79173 0.23272 0.83898 0.90312 0.74320 0.01623 0.08718 0.15035 1.17425 0.81429 0.72674 0.69908 0.90392 0.93828 0.86889 0.18483 0.21662 0.13804 1.17425 0.81429 0.72674 0.69909 0.90389 0.93828 0.86894 0.18479 0.21662 0.13809 1.17448 0.81447 0.79334 0.10158 0.88086 0.82668 0.78877 0.07465 0.13246 0.15291 0.48629 0.18347 0.50841 0.25340 0.50594 0.24455 0.50880 0.27344 0.50841 0.25340 0.50880 0.27344 0.50594 0.24456 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N C C C C C H H H H H H H 0.222597 -0.195445 -0.209168 -0.409555 -0.509172 0.181827 0.247915 -0.664944 -0.664967 0.259787 0.330231 0.238188 0.249503 0.217761 0.238185 0.217765 0.249493 0.00000 -1.60295952e+00 -9.17870578e-01 -1.37078763e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0743 -2.3330 -0.0003 4.6950 -66.9006 -70.7912 -63.0880 11.2616 0.0020 -0.0022 0.0260 -3.8646 3.8386 11.2616 0.0020 -0.0022 -50.3181 -49.9550 -0.0068 -15.8314 9.2792 0.0027 -12.0084 -7.7542 -0.0057 0.0012 -1192.4026 -660.4928 -225.1604 -14.8708 -0.0179 -23.2772 -0.0531 -0.0336 -0.0523 -311.8384 -238.3471 -149.2892 -0.0141 -0.0004 -29.4520 0 -914.0962899 4.323E-9 4.798E-4 0.0193664,-2.8732545,2.8538881,8.3727087,0.0015099,-0.0016321 C01 [X(C5H7Cl1N2O2)] -1.6029595 -0.9178706 -0.0001371 @ 0.000332664 -0.000029580 -0.000002065 -0.000245199 -0.000355333 -0.000040574 -0.001030919 0.000818238 0.000006211 0.000110871 -0.000265338 0.000003081 -0.001617395 0.000425453 -0.000022872 -0.000838339 -0.000020174 -0.000028567 0.001391490 0.000444248 0.000103925 0.000141731 -0.000074865 -0.000353461 0.000137937 -0.000086971 0.000353282 0.001537912 -0.001131919 -0.000013296 0.000013504 0.000088995 -0.000002272 -0.000025676 -0.000001544 0.000034418 0.000011816 0.000042692 0.000056125 0.000049178 0.000052696 0.000026742 -0.000026100 -0.000002593 -0.000034943 0.000046161 0.000053912 -0.000030429 0.000010365 0.000042083 -0.000055306 155.51869999999997 AuxInfo=1/0/N:8,9,7,10,6,1,4,5,2,3/E:(1,2)/CRV:3.3,4.3,9.1,10.1/rA:17ClO1O1NNCC3CCC3HHHHHHH/rB:;;;s1;s4;s2s5s6;s6;s6;s3s4s5;s4;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000250593 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.51869999999997 0 1 AuxInfo=1/0/N:8,9,7,10,6,1,4,5,2,3/E:(1,2)/CRV:3.3,4.3,9.1,10.1/rA:17ClO1O1NNCC3CCC3HHHHHHH/rB:;;;s1;s4;s2s5s6;s6;s6;s3s4s5;s4;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17448.inp" -scrdir="/scratch/" chk=000250593-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 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 (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| 0.001593 0.000472 0.006067 0.002165 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.853738e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 628.7274642383 122 280 122 42 42 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.51869999999997 AuxInfo=1/0/N:8,9,7,10,6,1,4,5,2,3/E:(1,2)/CRV:3.3,4.3,9.1,10.1/rA:17ClO1O1NNCC3CCC3HHHHHHH/rB:;;;s1;s4;s2s5s6;s6;s6;s3s4s5;s4;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.220595 0.000000 3.168529 4.752637 0.000000 3.948288 3.585102 2.384261 0.000000 1.785938 2.387988 2.415818 2.233262 0.000000 4.096428 2.512544 3.629732 1.483030 2.349781 0.000000 2.820552 1.248176 3.594107 2.367692 1.400613 1.561137 0.000000 5.059585 3.106654 4.628143 2.514264 3.433485 1.548221 2.535954 0.000000 5.060143 3.107051 4.628435 2.514268 3.433804 1.548215 2.535916 2.560735 0.000000 2.831411 3.613448 1.246869 1.383493 1.457367 2.415523 2.405488 3.501083 3.501353 0.000000 4.863478 4.550268 2.711842 1.019006 3.211691 2.220938 3.359856 2.937126 2.937122 2.099634 0.000000 4.848199 3.398718 4.423472 2.731437 3.388448 2.200511 2.791777 1.103263 3.523860 3.428967 3.165449 0.000000 5.411897 2.864844 5.518095 3.453149 3.939680 2.181513 2.761231 1.103001 2.812178 4.330652 3.966010 1.792988 0.000000 6.004600 4.134244 5.087530 2.845494 4.300091 2.189177 3.503825 1.105278 2.793208 4.064019 2.886461 1.794631 1.793889 0.000000 4.849200 3.399350 4.423989 2.731436 3.389005 2.200503 2.791726 3.523860 1.103263 3.429433 3.165429 4.373900 3.826846 3.802678 0.000000 6.005071 4.134536 5.087800 2.845497 4.300346 2.189166 3.503793 2.793193 1.105277 4.064254 2.886458 3.802670 3.151690 2.569704 1.794631 0.000000 5.412416 2.865271 5.518340 3.453152 3.939954 2.181509 2.761186 2.812188 1.103002 4.330869 3.966010 3.826850 2.613219 3.151721 1.792988 1.793894 0.000000 C5H7ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.51869999999997 AuxInfo=1/0/N:8,9,7,10,6,1,4,5,2,3/E:(1,2)/CRV:3.3,4.3,9.1,10.1/rA:17ClO1O1NNCC3CCC3HHHHHHH/rB:;;;s1;s4;s2s5s6;s6;s6;s3s4s5;s4;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 1.6996061 0.9432374 0.7003239 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= 3081 NPrTT= 15455 LenC2= 2921 LenP2D= 10362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.66D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -913.759173654133 -912.850266573333 0.908907080800 -913.700178757649 -0.849912184316 -914.053547651357 -0.353368893708 -914.015585054193 0.037962597164 -914.084897676945 -0.069312622752 -914.095282699150 -0.010385022205 -914.096114279042 -0.000831579893 -914.096228702114 -0.000114423072 -914.096233150256 -0.000004448141 -914.096274924062 -0.000041773806 -914.096274687272 0.000000236790 -914.096275121706 -0.000000434434 -914.096275228433 -0.000000106727 -914.096275326442 -0.000000098009 -914.096275328475 -0.000000002033 -914.096275328562 -0.000000000087 -914.096275328565 -0.000000000003 -914.096275328579 -0.000000000014 -914.096275329 19 9.107695309623e+02 -3.411836904877e+03 9.582436343478e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29188743. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29179640. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.22D-15 1.85D-09 XBig12= 1.85D+02 6.65D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.22D-15 1.85D-09 XBig12= 5.97D+01 1.66D+00. 51 vectors produced by pass 2 Test12= 6.22D-15 1.85D-09 XBig12= 3.61D-01 8.41D-02. 51 vectors produced by pass 3 Test12= 6.22D-15 1.85D-09 XBig12= 4.79D-04 5.10D-03. 36 vectors produced by pass 4 Test12= 6.22D-15 1.85D-09 XBig12= 1.77D-07 5.05D-05. 8 vectors produced by pass 5 Test12= 6.22D-15 1.85D-09 XBig12= 1.36D-11 6.25D-07. 2 vectors produced by pass 6 Test12= 6.22D-15 1.85D-09 XBig12= 3.21D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 250 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.662 -3.565 85.837 -0.001 0.000 52.540 202.056 -22.161 177.827 -0.004 -0.004 75.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT442.900S 2018-02-10T09:34:20.000+01:00 -100.75245 -18.77754 -18.76750 -14.10295 -14.05541 -10.06082 -10.03894 -9.99951 -9.91940 -9.91938 -9.22884 -7.05907 -7.03897 -7.03882 -1.00822 -0.98188 -0.92271 -0.87231 -0.76214 -0.74766 -0.65534 -0.62331 -0.59271 -0.55543 -0.48856 -0.45953 -0.45539 -0.43292 -0.40173 -0.39154 -0.38894 -0.38510 -0.36515 -0.35717 -0.35492 -0.34376 -0.31551 -0.29834 -0.25940 -0.25131 -0.24099 -0.23529 -0.11453 -0.07152 -0.00953 0.04535 0.06755 0.08306 0.09215 0.10721 0.11061 0.12858 0.14531 0.14733 0.15353 0.17196 0.18431 0.18851 0.21672 0.23414 0.23941 0.26413 0.26585 0.27688 0.28699 0.30216 0.32619 0.34873 0.35981 0.36926 0.37657 0.41147 0.42911 0.46816 0.48971 0.49011 0.52992 0.53540 0.56643 0.57558 0.63854 0.64131 0.65796 0.66887 0.71262 0.76727 0.77005 0.77803 0.78191 0.81339 0.83946 0.85587 0.87722 0.89962 0.92875 0.96223 1.03450 1.06707 1.07436 1.07894 1.11025 1.12183 1.16634 1.22486 1.33405 1.45148 1.62996 1.68901 5.82565 5.86503 5.87465 8.58193 22.32436 22.40671 22.54354 22.59680 22.60790 31.39579 31.48238 41.51439 41.52943 217.44663 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N C C C C C H H H H H H H 0.222585 -0.195486 -0.209193 -0.409420 -0.509201 0.181884 0.248078 -0.665129 -0.665151 0.259693 0.330213 0.238235 0.249542 0.217791 0.238232 0.217796 0.249532 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O N N C C C C C 0.222585 -0.195486 -0.209193 -0.079207 -0.509201 0.181884 0.248078 0.040439 0.040408 0.259693 0.00000 1.78559677e+00 4.73674480e-01 1.20868041e-04 1.11662213e+02 -3.56545202e+00 8.58372973e+01 -1.39352161e-03 -1.10172259e-04 5.25403001e+01 -16.5113 -13.1706 -1.6316 -0.0021 -0.0011 0.0010 66.0312 109.8397 159.2850 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 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 66.0304 109.8337 159.2779 176.7189 202.1134 232.5738 233.3854 279.1594 301.5492 309.9342 434.3215 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