Gaussian 09 GINC-KIMIK2034 CBGUSER 000226083 EM64L-G09RevD.01 9-Dec-2017 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 145.5007 0 1 AuxInfo=1/0/N:8,9,6,7,1,5,2,3,4/E:(8,9)/CRV:8.1,9.1/rA:17ClOO1O1NCCCCHHHHHHHH/rB:;;;s3s4;s5;s2s6;s6;s1s7;s6;s7;s8;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11839.inp" -scrdir="/scratch/" chk=000226083.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 000226083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 7 17 5 5 6 7 8 10 9 11 12 13 14 15 16 1.7825 1.4208 0.9853 1.2139 1.2197 1.5285 1.5552 1.5235 1.1246 1.5286 1.1217 1.0989 1.1037 1.0987 1.1108 1.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 4 5 5 5 7 7 8 2 2 2 6 6 9 6 6 6 12 12 13 1 1 1 7 7 15 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 4 6 6 7 8 10 8 10 10 6 9 11 9 11 11 12 13 14 13 14 14 7 15 16 15 16 16 112.0699 125.5899 116.8568 117.5532 111.1956 108.0351 107.1308 110.6215 110.2759 109.4858 108.4703 110.7053 102.8039 113.5699 110.4985 110.247 111.931 109.9702 112.791 107.6751 107.8021 106.392 109.8095 108.8173 107.8271 112.1397 110.5436 107.5764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 5 5 5 7 7 7 10 10 10 2 2 2 6 6 6 11 11 11 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 9 11 7 8 10 7 8 10 2 9 11 2 9 11 2 9 11 12 13 14 12 13 14 12 13 14 1 15 16 1 15 16 1 15 16 70.7017 -54.5343 -172.2638 161.3373 -77.0935 40.7756 -18.7021 102.8671 -139.2638 176.8807 -59.5866 64.8984 56.8331 -179.6343 -55.1493 -64.4303 59.1024 -176.4126 65.4112 -174.9487 -56.3694 -172.6652 -53.0251 65.5543 -50.9356 68.7045 -172.7161 63.6284 -175.2614 -55.2197 -58.6757 62.4345 -177.5238 176.7037 -62.1861 57.8556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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= 2775 NPrTT= 13742 LenC2= 2654 LenP2D= 9388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.99D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00379 0.00454 0.00488 0.01135 0.04022 0.04309 0.04427 0.05048 0.05078 0.05626 0.05873 0.06040 0.06101 0.06521 0.07767 0.14822 0.15226 0.15693 0.16030 0.16100 0.16635 0.16989 0.17670 0.18433 0.21456 0.22578 0.23651 0.24932 0.26008 0.27932 0.29881 0.30242 0.31084 0.31439 0.32523 0.32638 0.33337 0.33795 0.33874 0.35619 0.41765 0.50955 0.79791 0.97970 RFO step: Lambda=-1.94300346D-07. 1 2 0.00142636 0.00000090 0.00000144 0.00000126 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.59435 2.76433 1.88192 2.42568 2.44124 2.90344 2.94451 2.90857 2.08540 2.89436 2.08803 2.08402 2.08301 2.08633 2.07607 2.07684 1.88398 2.17960 2.05693 2.04648 1.91734 1.89016 1.82670 1.95114 1.92981 1.94414 1.89926 1.94399 1.83949 2.00718 1.89207 1.87354 1.93798 1.88902 1.93153 1.90620 1.90369 1.89474 1.91586 1.85314 1.82945 1.98106 1.93473 1.94146 1.44005 -0.79059 -2.81688 2.41677 -1.73094 0.34462 -0.74417 1.39130 -2.81632 3.13489 -0.95389 1.14272 1.03601 -3.05277 -0.95616 -1.14078 1.05362 -3.13296 1.12133 -3.06976 -0.99550 -3.04716 -0.95506 1.11920 -0.87836 1.21374 -2.99519 1.02997 3.10051 -0.98284 -1.14110 0.92944 3.12928 3.03529 -1.17736 1.02248 0.00010 0.00005 -0.00002 0.00009 -0.00022 0.00010 -0.00006 -0.00004 -0.00001 0.00006 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00003 -0.00006 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00003 0.00003 -0.00004 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00017 0.00020 0.00000 0.00016 0.00007 0.00029 -0.00017 0.00002 0.00004 0.00023 0.00000 -0.00003 -0.00004 0.00000 -0.00002 -0.00001 -0.00017 -0.00007 -0.00027 0.00033 -0.00006 -0.00012 -0.00017 0.00031 0.00009 -0.00009 0.00029 -0.00020 -0.00041 0.00016 0.00001 0.00009 -0.00014 0.00007 -0.00001 0.00017 0.00005 -0.00013 0.00013 -0.00009 0.00007 -0.00002 -0.00023 0.00016 -0.00116 -0.00145 -0.00123 0.00211 0.00237 0.00213 0.00210 0.00237 0.00212 -0.00156 -0.00146 -0.00122 -0.00157 -0.00147 -0.00124 -0.00175 -0.00165 -0.00142 -0.00038 -0.00022 -0.00034 -0.00035 -0.00018 -0.00030 -0.00007 0.00010 -0.00002 0.00113 0.00109 0.00110 0.00078 0.00073 0.00074 0.00059 0.00055 0.00056 0.00034 0.00005 -0.00001 0.00004 -0.00027 0.00018 -0.00014 -0.00019 -0.00004 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00003 -0.00003 -0.00009 0.00018 -0.00009 -0.00009 -0.00039 0.00007 -0.00006 0.00004 0.00025 0.00006 0.00020 0.00004 0.00000 -0.00025 -0.00006 0.00008 0.00003 -0.00002 0.00023 -0.00005 -0.00002 -0.00017 0.00000 -0.00016 -0.00001 0.00028 -0.00005 -0.00009 -0.00010 0.00004 -0.00008 -0.00265 -0.00279 -0.00271 -0.00307 -0.00322 -0.00314 -0.00047 -0.00045 -0.00054 -0.00033 -0.00030 -0.00040 -0.00062 -0.00060 -0.00069 -0.00006 -0.00012 -0.00021 -0.00047 -0.00053 -0.00062 -0.00007 -0.00013 -0.00022 -0.00035 -0.00037 -0.00031 -0.00046 -0.00047 -0.00041 -0.00029 -0.00030 -0.00025 0.00016 0.00025 -0.00001 0.00020 -0.00019 0.00047 -0.00032 -0.00016 0.00000 0.00021 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00004 -0.00026 0.00011 -0.00035 0.00024 -0.00045 -0.00005 -0.00022 0.00035 0.00034 -0.00002 0.00048 -0.00016 -0.00042 -0.00008 -0.00005 0.00018 -0.00012 0.00005 0.00022 0.00012 0.00003 -0.00030 0.00013 -0.00025 0.00006 0.00025 -0.00027 0.00007 -0.00127 -0.00141 -0.00130 -0.00054 -0.00042 -0.00059 -0.00097 -0.00085 -0.00102 -0.00203 -0.00191 -0.00177 -0.00189 -0.00177 -0.00163 -0.00237 -0.00225 -0.00211 -0.00045 -0.00034 -0.00055 -0.00082 -0.00072 -0.00093 -0.00014 -0.00003 -0.00024 0.00078 0.00072 0.00079 0.00032 0.00026 0.00033 0.00030 0.00024 0.00031 3.59451 2.76458 1.88191 2.42588 2.44105 2.90392 2.94420 2.90840 2.08540 2.89456 2.08801 2.08400 2.08300 2.08636 2.07609 2.07680 1.88371 2.17971 2.05657 2.04671 1.91689 1.89011 1.82648 1.95150 1.93014 1.94411 1.89975 1.94384 1.83907 2.00710 1.89203 1.87372 1.93786 1.88907 1.93174 1.90632 1.90372 1.89444 1.91599 1.85290 1.82951 1.98132 1.93446 1.94152 1.43878 -0.79200 -2.81819 2.41623 -1.73136 0.34404 -0.74514 1.39045 -2.81734 3.13287 -0.95580 1.14096 1.03412 -3.05454 -0.95779 -1.14316 1.05136 -3.13506 1.12088 -3.07010 -0.99606 -3.04798 -0.95578 1.11827 -0.87849 1.21371 -2.99543 1.03075 3.10123 -0.98205 -1.14077 0.92970 3.12961 3.03560 -1.17711 1.02279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000037 0.004109 0.001426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.684148e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 7 17 5 5 6 7 8 10 9 11 12 13 14 15 16 1.902 1.4628 0.9959 1.2836 1.2919 1.5364 1.5582 1.5391 1.1035 1.5316 1.1049 1.1028 1.1023 1.104 1.0986 1.099 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 7 3 3 4 5 5 5 7 7 8 2 2 2 6 6 9 6 6 6 12 12 13 1 1 1 7 7 15 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 4 6 6 7 8 10 8 10 10 6 9 11 9 11 11 12 13 14 13 14 14 7 15 16 15 16 16 107.944 124.8819 117.8533 117.2546 109.8554 108.2983 104.6622 111.7923 110.5697 111.3908 108.8196 111.3827 105.3951 115.0032 108.4077 107.3459 111.0382 108.233 110.6683 109.2174 109.0736 108.5608 109.7709 106.1773 104.8196 113.5066 110.8518 111.2374 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 5 5 5 7 7 7 10 10 10 2 2 2 6 6 6 11 11 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 9 11 7 8 10 7 8 10 2 9 11 2 9 11 2 9 11 12 13 14 12 13 14 12 13 14 1 15 16 1 15 16 1 15 82.5087 -45.2976 -161.3956 138.4707 -99.1756 19.7454 -42.6378 79.7159 -161.3631 179.6162 -54.6539 65.4732 59.3593 -174.9109 -54.7837 -65.3621 60.3677 -179.5051 64.2472 -175.8845 -57.0382 -174.5892 -54.7209 64.1253 -50.3261 69.5422 -171.6115 59.0132 177.6461 -56.3124 -65.3799 53.253 179.2944 173.9096 -67.4575 -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 0 145.5007 AuxInfo=1/0/N:8,9,6,7,1,5,2,3,4/E:(8,9)/CRV:8.1,9.1/rA:17ClOO1O1NCCCCHHHHHHHH/rB:;;;s3s4;s5;s2s6;s6;s1s7;s6;s7;s8;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.089001 0.000000 4.389176 4.736610 0.000000 4.130298 4.097161 2.164406 0.000000 3.776049 3.771589 1.213949 1.219672 0.000000 3.153763 2.415999 2.342328 2.355554 1.528501 0.000000 2.713080 1.420755 3.635393 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 0.74381 1.22406 0.97372 1.01198 1.08116 0.92377 1.79916 1.80024 1.78934 0.22764 0.22759 0.22817 0.87729 0.89037 0.75557 0.88404 0.92196 0.65206 1.13228 0.85953 0.94205 0.89889 1.13777 1.15313 1.17674 0.34080 0.40246 0.36584 1.13261 0.85892 0.98384 0.91003 1.09674 1.12466 1.12557 0.31044 0.34243 0.28632 1.13260 0.85894 0.98098 0.91095 1.23082 1.17036 0.95060 0.39751 0.38088 0.18443 1.15957 0.83061 0.91194 0.52727 1.00188 1.00132 0.96340 0.21293 0.23464 0.02587 1.17442 0.81398 0.74466 0.55521 0.81632 0.83561 0.92629 0.04271 0.04301 0.13634 1.17443 0.81412 0.74435 0.51593 0.82187 0.81496 0.91701 0.04544 0.05370 0.19848 1.17418 0.81434 0.72381 0.69635 0.92802 0.86672 0.94020 0.19207 0.12341 0.22319 1.17433 0.81410 0.72749 0.80028 0.92061 0.91685 0.80741 0.24023 0.18396 0.08087 0.50022 0.23447 0.50555 0.23051 0.50945 0.24317 0.50251 0.24347 0.50981 0.25900 0.50195 0.19906 0.50479 0.20089 0.48355 0.17390 1.6441 1.8380 0.1915 2.4735 -65.9342 -64.7664 -59.2891 -5.5046 0.2025 3.7025 -2.6043 -1.4365 4.0408 -5.5046 0.2025 3.7025 -44.6258 13.3509 -3.2086 -24.0103 19.9952 -0.8831 -6.9574 9.4738 2.2619 5.9894 -1027.1830 -566.8202 -256.0364 45.9286 43.5544 35.6654 2.8994 25.9903 -10.1457 -282.0135 -209.0284 -133.2950 14.0404 21.0197 4.3071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.5007 AuxInfo=1/0/N:8,9,6,7,1,5,2,3,4/E:(8,9)/CRV:8.1,9.1/rA:17ClOO1O1NCCCCHHHHHHHH/rB:;;;s3s4;s5;s2s6;s6;s1s7;s6;s7;s8;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.143870 0.000000 4.273037 4.781034 0.000000 4.593123 4.232825 2.283243 0.000000 3.921163 3.810438 1.283616 1.291850 0.000000 3.334856 2.457299 2.418916 2.418141 1.536435 0.000000 2.816827 1.462823 3.609756 2.837503 2.532740 1.558169 0.000000 4.740370 2.951306 3.288401 3.110280 2.492896 1.539147 2.564671 0.000000 1.902045 2.473758 3.860104 3.226115 3.022056 2.605993 1.531627 3.953808 0.000000 2.911632 2.763619 2.445723 3.252327 2.106369 1.103546 2.203178 2.196766 2.881167 0.000000 3.787177 2.054000 4.042303 2.614124 2.798089 2.176260 1.104936 2.748896 2.139130 3.098240 0.000000 5.341053 3.923241 3.174114 3.565675 2.779680 2.191773 3.526415 1.102814 4.785537 2.495785 3.789827 0.000000 4.837405 2.534174 4.237545 4.057256 3.445357 2.155376 2.739256 1.102279 4.208819 2.574507 2.997566 1.797626 0.000000 5.394572 3.388821 3.689833 2.856422 2.714633 2.188018 2.853484 1.104040 4.251732 3.107739 2.588069 1.797456 1.791275 0.000000 2.447262 3.446493 3.400381 2.691601 2.680876 2.866232 2.212486 4.277305 1.098609 3.198304 2.568872 4.992336 4.774146 4.466212 0.000000 2.427952 2.718645 4.929089 4.015377 4.025145 3.551488 2.179920 4.741036 1.099015 3.882898 2.471953 5.670739 4.850858 4.922018 1.813694 0.000000 2.553311 0.995867 4.938107 4.769815 4.160150 2.805670 2.007294 3.514558 2.539796 2.721824 2.863805 4.339335 3.077755 4.151044 3.573818 2.805835 0.000000 1.7282080 0.9677618 0.7788073 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= 113 113 113 114 114 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 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 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 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 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= 2775 NPrTT= 13742 LenC2= 2640 LenP2D= 9305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.29D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -896.705256946831 -896.187799982610 0.517456964221 -896.675895816373 -0.488095833763 -894.701517688033 1.974378128340 -896.945381828405 -2.243864140372 -896.963174907798 -0.017793079393 -896.980635892811 -0.017460985013 -896.994637111798 -0.014001218987 -896.995691056980 -0.001053945182 -896.995711874161 -0.000020817180 -896.995715818848 -0.000003944687 -896.995765901075 -0.000050082227 -896.995765943638 -0.000000042563 -896.995765953413 -0.000000009775 -896.995765980319 -0.000000026906 -896.995766067840 -0.000000087521 -896.995766069516 -0.000000001676 -896.995766069585 -0.000000000069 -896.995766069582 0.000000000003 -896.995766070 19 8.945335281821e+02 -3.266426437212e+03 9.004475522185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22502451. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.46843025e-01 7.23140870e-01 7.53419971e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 0.021727084 -0.016786313 0.032649377 0.015596389 0.027128529 0.002969163 -0.054078245 -0.035643587 0.073776633 -0.009481386 -0.020356050 -0.093803540 0.054888889 0.045102469 0.019870774 0.011260848 0.007895092 0.005401447 -0.013726488 -0.006319283 -0.010914407 -0.004806751 0.012315102 0.006499148 -0.017051799 0.001175513 -0.044136287 -0.006597509 0.000287428 -0.010944772 0.001293652 -0.010460439 0.008488583 -0.001756802 -0.002313629 0.002292394 0.001505753 -0.002540361 -0.000315366 -0.001814884 -0.001420165 -0.004963945 0.003306403 0.005435523 0.004097669 -0.003480480 0.001814448 0.005173754 0.003215327 -0.005314279 0.003859375 0.093803540 0.024561202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -897.016324544057 -897.016500088338 -0.000175544281 -897.016500778565 -0.000000690226 -897.016501789710 -0.000001011145 -897.016502446478 -0.000000656768 -897.016568810473 -0.000066363995 -897.016568853602 -0.000000043130 -897.016568398310 0.000000455293 -897.016568917789 -0.000000519480 -897.016568938764 -0.000000020975 -897.016568939147 -0.000000000383 -897.016568939240 -0.000000000093 -897.016568939242 -0.000000000002 -897.016568939 13 8.938459913603e+02 -3.237273319249e+03 8.863770883180e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22501436. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 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 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 -100.717246 -18.817668 -18.815998 -18.792242 -14.217725 -9.998439 -9.983797 -9.983272 -9.917090 -9.195811 -7.021250 -7.008455 -7.007591 -1.123477 -0.970493 -0.965891 -0.801427 -0.776915 -0.690658 -0.648385 -0.598617 -0.545094 -0.497379 -0.486151 -0.468211 -0.462392 -0.445324 -0.427157 -0.415732 -0.374485 -0.367161 -0.355194 -0.350547 -0.312652 -0.290263 -0.285812 -0.278980 -0.267650 -0.256244 -0.248979 -0.139747 -0.058624 0.012692 0.056493 0.069580 0.082692 0.101261 0.107650 0.122939 0.128302 0.133755 0.143016 0.164381 0.168263 0.183923 0.204564 0.230381 0.244094 0.254117 0.269792 0.277685 0.303402 0.324967 0.351444 0.372003 0.385726 0.409082 0.418039 0.487619 0.498337 0.525236 0.563554 0.586833 0.597523 0.616115 0.646054 0.662196 0.692617 0.697927 0.710269 0.729592 0.760566 0.806465 0.829419 0.839967 0.877855 0.916478 0.959305 0.987915 1.021699 1.073806 1.078640 1.100962 1.117311 1.137765 1.190705 1.245934 1.325094 1.591902 1.632442 1.687848 5.882801 5.889257 5.907350 8.652465 22.403305 22.532126 22.579471 22.609920 31.242297 41.434257 41.473799 41.520099 217.527002 137.017128 29.116838 29.116897 29.118328 22.047993 15.959734 15.957155 15.956919 15.956117 21.398474 20.480384 20.496820 20.498081 2.510881 2.808143 2.505413 2.230128 2.043740 2.037299 1.836192 1.806234 1.978495 1.922671 1.592812 1.935793 1.511859 2.032264 1.415200 1.411953 1.329698 1.678167 1.398786 1.355613 2.070248 2.338474 2.420159 2.375247 2.308697 2.498401 2.449558 2.803087 2.457844 2.354372 2.140149 1.409130 1.692833 1.292284 1.503899 1.489661 1.793784 1.717073 1.781401 1.410842 1.189642 1.757100 2.197024 1.841603 2.114770 1.626185 1.541369 1.869608 1.541771 2.008871 2.040890 2.204269 2.253662 2.081623 2.142493 1.973050 2.134295 2.500651 2.632247 2.693430 2.500730 2.586621 2.652597 2.613693 3.108088 2.790421 2.397155 2.696906 2.596378 2.526311 2.582364 3.060483 3.156350 3.059242 3.189929 3.178291 2.779940 2.971001 2.614680 2.646842 2.664637 2.697164 2.736526 3.539579 3.026389 4.823516 4.973274 5.300139 16.532370 16.535185 16.538897 34.767787 57.417327 57.407420 57.382130 57.379789 80.073122 105.850916 105.849047 105.840257 561.735413 8.938459913603D+02 PT852S Sat Dec 9 01:09:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N C C C C H H H H H H H H -0.011930 -0.409499 -0.171555 -0.198055 0.130583 -0.088544 -0.100278 -0.682294 -0.666137 0.265306 0.263945 0.247379 0.254023 0.231190 0.298994 0.294323 0.342548 0.00000 -9.99844 -9.98380 -9.98327 -9.91709 -9.19581 -7.02125 -7.00846 -7.00759 -1.12348 -0.97049 -0.96589 -0.80143 -0.77692 -0.69066 -0.64838 -0.59862 -0.54509 -0.49738 -0.48615 -0.46821 -0.46239 -0.44532 -0.42716 -0.41573 -0.37449 -0.36716 -0.35519 -0.35055 -0.31265 -0.29026 -0.28581 -0.27898 -0.26765 -0.25624 -0.24898 -0.13975 -0.05862 0.01269 0.05649 0.06958 0.08269 0.10126 0.10765 0.12294 0.12830 0.13375 0.14302 0.16438 0.16826 0.18392 0.20456 0.23038 0.24409 0.25412 0.26979 0.27768 0.30340 0.32497 0.35144 0.37200 0.38573 0.40908 0.41804 0.48762 0.49834 0.52524 0.56355 0.58683 0.59752 0.61612 0.64605 0.66220 0.69262 0.69793 0.71027 0.72959 0.76057 0.80647 0.82942 0.83997 0.87785 0.91648 0.95930 0.98791 1.02170 1.07381 1.07864 1.10096 1.11731 1.13776 1.19070 1.24593 1.32509 1.59190 1.63244 1.68785 5.88280 5.88926 5.90735 8.65246 22.40331 22.53213 22.57947 22.60992 31.24230 41.43426 41.47380 41.52010 217.52700 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 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 -100.71725 -18.81767 -18.81600 -18.79224 -14.21773 -9.99844 -9.98380 -9.98327 -9.91709 -9.19581 -7.02125 -7.00846 -7.00759 -1.12348 -0.97049 -0.96589 -0.80143 -0.77692 -0.69066 -0.64838 -0.59862 -0.54509 -0.49738 -0.48615 -0.46821 -0.46239 -0.44532 -0.42716 -0.41573 -0.37449 -0.36716 -0.35519 -0.35055 -0.31265 -0.29026 -0.28581 -0.27898 -0.26765 -0.25624 -0.24898 -0.13975 -0.05862 0.01269 0.05649 0.06958 0.08269 0.10126 0.10765 0.12294 0.12830 0.13375 0.14302 0.16438 0.16826 0.18392 0.20456 0.23038 0.24409 0.25412 0.26979 0.27768 0.30340 0.32497 0.35144 0.37200 0.38573 0.40908 0.41804 0.48762 0.49834 0.52524 0.56355 0.58683 0.59752 0.61612 0.64605 0.66220 0.69262 0.69793 0.71027 0.72959 0.76057 0.80647 0.82942 0.83997 0.87785 0.91648 0.95930 0.98791 1.02170 1.07381 1.07864 1.10096 1.11731 1.13776 1.19070 1.24593 1.32509 1.59190 1.63244 1.68785 5.88280 5.88926 5.90735 8.65246 22.40331 22.53213 22.57947 22.60992 31.24230 41.43426 41.47380 41.52010 217.52700 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 -0.00122 0.00015 0.00000 0.00005 -0.00037 0.00157 0.02307 0.01821 0.01803 -0.00073 -0.01058 0.00416 0.00164 0.00250 0.00106 0.00088 0.00219 -0.00355 -0.00399 0.00165 -0.00419 0.00119 0.00117 0.00104 -0.00067 -0.00008 -0.00019 -0.00029 -0.00014 0.00026 0.00003 -0.00963 -0.00087 -0.00358 -0.00303 0.00126 -0.00153 0.00046 0.00090 -0.00237 -0.00146 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-0.10168 0.27815 -0.07167 0.13694 0.15980 0.15122 -0.18850 -0.46387 0.15650 0.00394 0.00582 0.00847 0.01210 0.00707 0.00005 -0.00771 -0.00676 0.00847 -0.00230 -0.02080 0.00452 0.00234 0.00008 0.00017 0.00009 0.00068 0.00031 0.00065 -0.00023 0.00042 -0.00012 0.00236 -0.00017 0.00132 0.00078 -0.00337 -0.00554 0.00770 -0.01012 0.01092 0.02915 -0.01215 0.03547 -0.05128 -0.00714 0.07259 -0.06104 0.04598 0.04976 -0.08022 0.00391 0.00491 0.01222 -0.01953 0.01919 -0.10672 0.05806 -0.01543 0.03512 0.01962 -0.01270 0.00973 0.00638 0.03189 0.54744 1.06130 -0.19329 -0.56221 0.31523 -0.27683 -0.66328 -0.14119 0.41451 0.21669 -0.25311 0.29647 -0.22866 -0.22523 0.05526 -0.03423 -0.13278 -0.15246 -0.04861 0.14636 -0.10127 -0.19588 0.34024 0.01524 -0.23996 -0.64777 -0.11856 -0.25082 0.16422 0.16590 0.03904 -0.28997 0.07749 -0.18724 0.05142 0.18004 0.17863 -0.12893 -0.27869 -0.05914 -0.08278 0.01720 -0.84854 -0.85611 -1.67172 0.75658 0.54187 -0.47896 -0.04059 0.00282 -0.18047 -0.08555 0.22247 0.07262 -0.23560 0.34648 -0.00791 0.31237 -0.05562 0.05525 -0.11715 -0.10385 -0.15959 -0.01522 -0.02164 -0.01405 -0.00410 -0.01902 -0.02105 -0.01906 0.00598 -0.03220 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 0.74384 1.22403 0.97413 1.01209 1.08283 0.93105 1.79739 1.79989 1.78995 0.22815 0.22794 0.22867 0.85038 0.88181 0.75654 0.87740 0.94085 0.71535 1.13237 0.85945 0.94734 0.91700 1.09292 1.12556 1.21561 0.32056 0.39977 0.40929 1.13278 0.85880 0.99411 0.93099 1.13749 1.04196 1.10151 0.37326 0.30631 0.31020 1.13277 0.85882 0.99031 0.93554 1.15001 1.23352 0.90130 0.38762 0.42946 0.20563 1.15976 0.83053 0.90907 0.60275 0.97322 0.97518 0.93776 0.24030 0.20365 0.04414 1.17446 0.81397 0.74841 0.55385 0.80980 0.82728 0.92886 0.03115 0.03392 0.13959 1.17445 0.81412 0.74490 0.52516 0.81688 0.81016 0.91977 0.04058 0.04550 0.20027 1.17421 0.81435 0.72531 0.70450 0.92329 0.85822 0.94142 0.18540 0.12196 0.21273 1.17446 0.81406 0.73308 0.80232 0.89566 0.90955 0.78298 0.22313 0.16934 0.11457 0.50876 0.22237 0.50993 0.22103 0.50822 0.25293 0.50259 0.24100 0.50669 0.25964 0.50688 0.20063 0.50763 0.19344 0.47855 0.17518 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N C C C C H H H H H H H H -0.062289 -0.419869 -0.187410 -0.224986 0.123646 -0.061275 -0.091786 -0.661385 -0.619154 0.268874 0.269034 0.238844 0.256409 0.233666 0.292482 0.298928 0.346271 0.00000 6.29652960e-01 7.42234291e-01 -2.98544299e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6004 1.8866 -0.0759 2.4751 -66.0018 -65.9425 -59.1756 -5.7035 -1.9455 4.4539 -2.2952 -2.2359 4.5310 -5.7035 -1.9455 4.4539 -51.3179 14.5258 -4.8950 -26.5659 19.8991 2.7025 -8.9251 8.9779 -1.4630 4.3001 -1084.5024 -598.4340 -256.6004 61.2657 13.1127 40.7774 15.2080 4.2272 1.9234 -302.1029 -218.0551 -138.3692 15.0609 15.8060 7.9503 0 -897.0165689 8.034E-9 7.589E-5 -1.7063917,-1.6623234,3.3687151,-4.2404198,-1.4464354,3.3113547 C01 [X(C4H8Cl1N1O3)] 0.629653 0.7422343 -0.0298544 @ 0.000040711 -0.000052196 0.000063237 0.000045883 0.000083532 -0.000044770 -0.000019901 -0.000018121 0.000108417 0.000032449 0.000023250 0.000228098 -0.000072855 -0.000069787 -0.000360694 0.000130214 0.000115773 0.000032033 -0.000100624 -0.000039412 0.000046975 0.000019980 -0.000082732 0.000016280 -0.000045669 0.000005374 -0.000080396 -0.000021714 0.000002428 0.000003132 0.000011135 0.000020432 0.000016051 0.000007032 0.000004047 0.000009736 0.000006880 0.000015273 -0.000013620 0.000001026 0.000038119 0.000002066 0.000014362 -0.000028842 0.000004148 -0.000022360 0.000000538 -0.000006886 -0.000026550 -0.000017676 -0.000023808 145.5007 AuxInfo=1/0/N:8,9,6,7,1,5,2,3,4/E:(8,9)/CRV:8.1,9.1/rA:17ClOO1O1NCCCCHHHHHHHH/rB:;;;s3s4;s5;s2s6;s6;s1s7;s6;s7;s8;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000226083 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.5007 0 1 AuxInfo=1/0/N:8,9,6,7,1,5,2,3,4/E:(8,9)/CRV:8.1,9.1/rA:17ClOO1O1NCCCCHHHHHHHH/rB:;;;s3s4;s5;s2s6;s6;s1s7;s6;s7;s8;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7453.inp" -scrdir="/scratch/" chk=000226083-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 000226083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000432 0.000096 0.139127 0.041493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.509972e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 560.0336707687 114 260 114 40 40 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 0 145.5007 AuxInfo=1/0/N:8,9,6,7,1,5,2,3,4/E:(8,9)/CRV:8.1,9.1/rA:17ClOO1O1NCCCCHHHHHHHH/rB:;;;s3s4;s5;s2s6;s6;s1s7;s6;s7;s8;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.143871 0.000000 4.273037 4.781033 0.000000 4.593124 4.232825 2.283242 0.000000 3.921164 3.810438 1.283615 1.291850 0.000000 3.334857 2.457299 2.418915 2.418141 1.536435 0.000000 2.816827 1.462822 3.609756 2.837504 2.532740 1.558169 0.000000 4.740371 2.951306 3.288400 3.110280 2.492896 1.539147 2.564671 0.000000 1.902046 2.473759 3.860103 3.226115 3.022056 2.605993 1.531627 3.953809 0.000000 2.911631 2.763619 2.445722 3.252326 2.106369 1.103546 2.203178 2.196766 2.881166 0.000000 3.787178 2.054000 4.042303 2.614125 2.798090 2.176261 1.104937 2.748897 2.139130 3.098240 0.000000 5.341053 3.923240 3.174114 3.565675 2.779680 2.191773 3.526415 1.102813 4.785537 2.495786 3.789828 0.000000 4.837405 2.534173 4.237544 4.057257 3.445357 2.155376 2.739256 1.102280 4.208819 2.574508 2.997566 1.797626 0.000000 5.394573 3.388821 3.689833 2.856423 2.714633 2.188019 2.853485 1.104040 4.251733 3.107740 2.588070 1.797456 1.791275 0.000000 2.447262 3.446492 3.400380 2.691601 2.680875 2.866231 2.212486 4.277304 1.098608 3.198302 2.568872 4.992336 4.774146 4.466212 0.000000 2.427952 2.718645 4.929088 4.015378 4.025145 3.551488 2.179920 4.741036 1.099015 3.882898 2.471953 5.670739 4.850858 4.922019 1.813694 0.000000 2.553310 0.995868 4.938106 4.769816 4.160150 2.805670 2.007294 3.514559 2.539796 2.721824 2.863805 4.339335 3.077755 4.151044 3.573817 2.805835 0.000000 C4H8ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.5007 AuxInfo=1/0/N:8,9,6,7,1,5,2,3,4/E:(8,9)/CRV:8.1,9.1/rA:17ClOO1O1NCCCCHHHHHHHH/rB:;;;s3s4;s5;s2s6;s6;s1s7;s6;s7;s8;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; 1.7282082 0.9677616 0.7788072 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= 2775 NPrTT= 13742 LenC2= 2640 LenP2D= 9305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.29D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -896.707252092501 -896.700326768259 0.006925324242 -896.480490113033 0.219836655226 -896.785696939546 -0.305206826513 -896.641560127609 0.144136811936 -896.973811981902 -0.332251854293 -897.001988042471 -0.028176060569 -897.014170638717 -0.012182596247 -897.016529029852 -0.002358391135 -897.016643491711 -0.000114461860 -897.016663955806 -0.000020464094 -897.016666078775 -0.000002122969 -897.016568390532 0.000097688243 -897.016568380483 0.000000010049 -897.016568162183 0.000000218300 -897.016568449358 -0.000000287175 -897.016568581908 -0.000000132550 -897.016568583562 -0.000000001654 -897.016568583644 -0.000000000082 -897.016568583658 -0.000000000013 -897.016568583654 0.000000000004 -897.016568584 21 8.938459904936e+02 -3.237273329025e+03 8.863770991793e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22501624. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22493119. 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= 6555 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= 5.48D-15 1.85D-09 XBig12= 1.37D+02 6.63D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.48D-15 1.85D-09 XBig12= 7.40D+01 2.59D+00. 51 vectors produced by pass 2 Test12= 5.48D-15 1.85D-09 XBig12= 3.35D-01 7.82D-02. 51 vectors produced by pass 3 Test12= 5.48D-15 1.85D-09 XBig12= 1.37D-04 1.63D-03. 35 vectors produced by pass 4 Test12= 5.48D-15 1.85D-09 XBig12= 2.00D-08 1.60D-05. 3 vectors produced by pass 5 Test12= 5.48D-15 1.85D-09 XBig12= 1.17D-12 1.58D-07. 1 vectors produced by pass 6 Test12= 5.48D-15 1.85D-09 XBig12= 4.63D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 243 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.539 -0.484 69.304 5.368 4.623 70.587 102.571 -5.484 123.162 22.032 35.572 177.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT396S Sat Dec 9 01:11:18 2017 -100.71725 -18.81766 -18.81599 -18.79224 -14.21771 -9.99845 -9.98380 -9.98327 -9.91709 -9.19582 -7.02126 -7.00846 -7.00759 -1.12347 -0.97049 -0.96589 -0.80143 -0.77692 -0.69066 -0.64838 -0.59862 -0.54509 -0.49738 -0.48615 -0.46821 -0.46239 -0.44532 -0.42716 -0.41573 -0.37448 -0.36716 -0.35519 -0.35055 -0.31265 -0.29027 -0.28581 -0.27898 -0.26765 -0.25624 -0.24898 -0.13974 -0.05863 0.01267 0.05649 0.06959 0.08269 0.10126 0.10765 0.12294 0.12832 0.13375 0.14301 0.16438 0.16826 0.18392 0.20457 0.23038 0.24411 0.25412 0.26981 0.27769 0.30341 0.32498 0.35143 0.37201 0.38573 0.40908 0.41805 0.48761 0.49833 0.52524 0.56356 0.58684 0.59752 0.61612 0.64604 0.66220 0.69263 0.69794 0.71028 0.72961 0.76058 0.80647 0.82942 0.83997 0.87786 0.91647 0.95930 0.98789 1.02171 1.07377 1.07864 1.10096 1.11731 1.13777 1.19071 1.24595 1.32510 1.59189 1.63245 1.68786 5.88281 5.88924 5.90734 8.65247 22.40330 22.53213 22.57947 22.60992 31.24231 41.43426 41.47380 41.52011 217.52700 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 O N C C C C H H H H H H H H -0.062300 -0.419820 -0.187428 -0.225008 0.123693 -0.061227 -0.092097 -0.661323 -0.619074 0.268924 0.269135 0.238818 0.256396 0.233655 0.292462 0.298928 0.346265 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O O O N C C C C -0.062300 -0.073555 -0.187428 -0.225008 0.123693 0.207698 0.177038 0.067546 -0.027684 0.00000 -4.96982779e-01 8.37260054e-01 -1.92013240e-02 6.95390583e+01 -4.83991554e-01 6.93044910e+01 5.36845249e+00 4.62280413e+00 7.05871278e+01 -7.6245 -0.0005 0.0020 0.0022 3.6120 7.7674 13.9720 47.8302 96.0639 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 9.6013 47.6935 96.0591 174.8844 192.5300 211.6316 257.8365 270.2696 346.8180 376.1809 439.3348 481.7443 551.1022 641.8695 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