Gaussian 09 GINC-KIMIK2064 CBGUSER 000225455 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 213.57619999999991 0 1 AuxInfo=1/0/N:15,13,5,6,8,9,12,7,10,14,11,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.3/rA:29ClOONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s3s10;s10;s11;s1s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20837.inp" -scrdir="/scratch/" chk=000225455.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 000225455 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 14 8 9 11 29 5 6 7 8 16 17 9 18 19 10 20 21 22 23 24 25 11 12 13 14 26 15 27 15 28 1.726 1.4426 1.4404 1.3597 1.0299 1.5011 1.5005 1.5024 1.5358 1.1113 1.1127 1.538 1.1107 1.1117 1.5071 1.1132 1.1174 1.1044 1.1046 1.1047 1.1043 1.4148 1.4014 1.4119 1.3941 1.0909 1.3889 1.0892 1.4009 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 11 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 4 4 4 10 10 20 2 2 2 5 5 22 2 2 2 6 6 24 7 7 11 3 3 10 10 10 14 11 11 15 1 1 12 13 13 14 2 3 4 4 4 5 5 5 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 29 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 11 12 12 10 13 13 14 26 26 15 27 27 12 15 15 14 28 28 112.4559 111.8142 110.136 111.279 111.1 108.5888 112.5854 108.4392 109.923 110.2154 107.0677 108.4431 108.7828 112.6404 109.9194 109.7011 107.3323 110.684 112.6181 108.2992 110.6302 108.1697 106.2171 110.4598 109.1167 102.3661 112.0348 112.215 110.2027 110.6029 102.4371 109.1288 112.1092 111.8966 110.2438 122.5531 119.2347 118.1446 124.0405 114.4166 121.5428 119.7358 120.3573 119.9061 119.4912 118.8716 121.6372 118.9386 118.864 122.1973 118.8762 120.7008 120.4228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 9 9 9 8 8 8 29 29 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 20 20 21 21 7 7 12 12 7 7 11 11 3 3 10 10 10 10 26 26 11 11 27 27 1 1 12 12 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 9 9 9 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 22 23 6 24 25 10 13 8 16 17 8 16 17 9 18 19 9 18 19 10 20 21 10 20 21 2 22 23 2 22 23 2 22 23 2 24 25 2 24 25 2 24 25 11 12 11 12 11 12 3 13 3 13 14 26 14 26 15 27 15 27 1 15 1 15 14 28 14 28 13 28 13 28 58.6639 -64.917 178.3284 -58.6899 -178.3374 64.8205 -8.9366 171.2055 58.8726 -63.0836 178.6371 -177.4659 60.578 -57.7014 -58.7299 -178.2522 62.8799 177.5046 57.9823 -60.8856 71.9056 -52.5167 -169.6745 -164.9832 70.5945 -46.5634 -57.7092 64.167 -171.2417 65.8565 -172.2673 -47.676 -176.3592 -54.483 70.1082 57.6739 171.3188 -64.2236 176.481 -69.8742 54.5835 -65.7227 47.9221 172.3798 38.3435 -144.7045 163.8919 -19.1561 -80.155 96.7969 -4.1514 175.6969 178.865 -1.2867 -176.2233 3.456 0.8631 -179.4575 -179.3938 0.5908 0.7443 -179.2711 179.9707 0.0846 0.2898 -179.5962 0.2257 -179.9656 -179.7585 0.0502 179.4695 -0.3397 -0.6444 179.5464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 174 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6787 LenP2D= 22697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.42D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00577 0.00681 0.00742 0.01146 0.01190 0.01613 0.01993 0.02035 0.02062 0.02087 0.02110 0.02123 0.02127 0.02168 0.02175 0.03120 0.04300 0.05016 0.05027 0.05103 0.05437 0.05743 0.06195 0.06283 0.06654 0.08415 0.08468 0.08875 0.09295 0.09521 0.10653 0.10842 0.11617 0.11825 0.13239 0.15074 0.15147 0.15645 0.16031 0.16119 0.16599 0.17907 0.20056 0.21070 0.21816 0.22115 0.22979 0.24436 0.25010 0.25190 0.25687 0.27592 0.29108 0.30640 0.31588 0.31830 0.31927 0.32270 0.32311 0.32392 0.32450 0.32563 0.32606 0.33173 0.33199 0.33213 0.33361 0.34725 0.34805 0.34983 0.36390 0.38268 0.38723 0.40620 0.41415 0.44144 0.44841 0.46105 0.51805 0.63196 0.98903 RFO step: Lambda=-8.05957915D-07. 1 2 0.00104263 0.00000049 0.00000035 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.45877 2.78426 2.77872 2.62451 2.00103 2.83112 2.82323 2.84180 2.90283 2.10280 2.08789 2.90684 2.09024 2.10384 2.87729 2.10104 2.09598 2.10027 2.08170 2.08235 2.10101 2.70668 2.66994 2.67660 2.65894 2.06988 2.66662 2.06688 2.66258 2.06700 1.91475 1.83811 1.92952 1.95948 1.96419 1.91548 1.92062 1.89555 1.91423 1.92519 1.89258 1.91612 1.89715 1.92778 1.91792 1.91240 1.89226 1.94538 1.94159 1.85272 1.93567 1.91024 1.87483 1.93655 1.91915 1.84345 1.91865 1.93527 1.90944 1.94065 1.84435 1.91808 1.93379 1.91651 1.90921 2.08161 2.11598 2.08364 2.10257 2.08688 2.09374 2.08652 2.09936 2.09723 2.10083 2.07167 2.11068 2.07642 2.08196 2.12481 2.07652 2.10374 2.10290 1.03054 -1.09585 3.12891 -1.02733 -3.12670 1.09835 -0.22460 2.91383 0.99074 -1.11735 3.09661 -3.08323 1.09187 -0.97735 -0.98558 -3.08395 1.12522 3.09101 0.99263 -1.08137 1.26055 -0.90974 -2.94394 -2.83223 1.28067 -0.75354 -1.01465 1.11203 -3.05753 1.09730 -3.05921 -0.94559 -3.10249 -0.97581 1.13781 1.00858 3.05421 -1.11802 3.09429 -1.14326 0.96769 -1.11148 0.93416 3.04511 0.66122 -2.54810 2.83483 -0.37449 -1.38289 1.69097 -0.09556 3.04920 3.11249 -0.02593 -3.05106 0.07757 0.02273 -3.13183 -3.12843 0.01188 0.01002 -3.13285 3.13767 -0.00376 0.00903 -3.13240 0.00892 -3.14024 -3.13136 0.00266 3.12951 -0.00451 -0.01224 3.13691 -0.00001 -0.00005 -0.00006 0.00006 0.00012 -0.00004 0.00002 0.00006 -0.00001 0.00006 -0.00002 -0.00002 -0.00004 0.00006 -0.00004 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00034 -0.00005 -0.00004 0.00009 -0.00039 0.00005 0.00012 0.00007 -0.00003 -0.00011 0.00002 -0.00003 0.00003 -0.00004 -0.00002 0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00006 0.00006 0.00002 -0.00001 0.00002 0.00006 -0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00011 -0.00013 0.00002 0.00005 0.00001 -0.00006 0.00003 -0.00007 0.00004 0.00001 0.00002 -0.00003 0.00005 0.00002 -0.00008 0.00008 -0.00007 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00005 -0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00006 0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00003 -0.00002 0.00013 -0.00018 -0.00009 -0.00010 -0.00005 0.00004 0.00004 -0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00008 -0.00016 -0.00010 -0.00006 0.00004 -0.00012 0.00003 0.00000 0.00002 -0.00036 -0.00036 -0.00006 0.00007 0.00008 0.00004 -0.00017 0.00007 0.00004 -0.00006 0.00008 0.00001 0.00006 -0.00011 -0.00006 0.00003 0.00007 -0.00003 -0.00013 0.00021 -0.00011 0.00001 0.00006 0.00011 -0.00009 -0.00010 0.00007 0.00001 -0.00001 0.00014 -0.00010 -0.00010 -0.00001 0.00007 -0.00002 0.00009 -0.00009 -0.00001 -0.00007 -0.00001 0.00007 -0.00010 -0.00004 0.00015 -0.00006 0.00011 -0.00005 -0.00007 -0.00007 0.00013 -0.00004 -0.00004 0.00008 0.00012 0.00003 0.00014 -0.00014 -0.00015 -0.00002 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0.00012 0.00022 0.00007 0.00030 0.00013 -0.00029 0.00032 -0.00005 -0.00009 -0.00002 0.00014 0.00037 -0.00035 0.00016 -0.00024 -0.00006 -0.00001 -0.00022 0.00019 0.00014 0.00019 -0.00033 0.00017 -0.00027 0.00010 0.00009 0.00000 -0.00009 0.00025 0.00017 -0.00042 0.00031 -0.00026 -0.00005 -0.00009 0.00008 0.00007 0.00043 -0.00006 -0.00002 0.00029 0.00023 0.00022 0.00032 0.00001 -0.00002 0.00007 -0.00023 -0.00003 0.00020 -0.00014 0.00035 0.00058 0.00024 0.00013 0.00036 0.00008 -0.00007 0.00015 -0.00012 -0.00017 -0.00048 -0.00059 -0.00044 -0.00075 -0.00087 -0.00009 -0.00040 -0.00052 -0.00038 0.00026 0.00013 -0.00037 0.00027 0.00014 -0.00030 0.00034 0.00021 0.00047 -0.00023 -0.00004 -0.00075 0.00051 -0.00020 -0.00054 -0.00048 0.00017 0.00023 0.00035 0.00051 -0.00036 -0.00021 0.00008 0.00004 0.00002 -0.00002 0.00021 0.00026 0.00006 0.00011 -0.00013 -0.00007 -0.00009 -0.00004 0.00004 -0.00001 -0.00001 -0.00006 0.00000 -0.00008 -0.00011 0.00007 0.00068 -0.00006 0.00010 0.00018 -0.00010 0.00015 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0.00058 -0.00015 -0.00021 -0.00094 0.00036 -0.00037 -0.00035 -0.00041 0.00039 0.00032 0.00032 0.00053 -0.00041 -0.00020 -0.00013 -0.00009 -0.00006 -0.00003 0.00024 0.00024 0.00004 0.00004 -0.00011 -0.00004 -0.00015 -0.00008 0.00002 -0.00005 0.00002 -0.00005 3.45877 2.78418 2.77861 2.62458 2.00171 2.83106 2.82332 2.84198 2.90274 2.10295 2.08782 2.90675 2.09013 2.10400 2.87709 2.10114 2.09590 2.10026 2.08172 2.08237 2.10100 2.70704 2.66927 2.67650 2.65887 2.07011 2.66592 2.06702 2.66278 2.06717 1.91450 1.83772 1.92951 1.95926 1.96422 1.91528 1.92028 1.89573 1.91440 1.92502 1.89293 1.91613 1.89736 1.92765 1.91761 1.91236 1.89255 1.94496 1.94116 1.85306 1.93578 1.91032 1.87519 1.93679 1.91878 1.84367 1.91867 1.93520 1.90940 1.94093 1.84461 1.91764 1.93394 1.91634 1.90913 2.08169 2.11567 2.08382 2.10264 2.08706 2.09348 2.08659 2.09905 2.09748 2.10086 2.07179 2.11053 2.07660 2.08207 2.12452 2.07679 2.10343 2.10294 1.03056 -1.09575 3.12911 -1.02704 -3.12692 1.09831 -0.22400 2.91450 0.99082 -1.11714 3.09648 -3.08328 1.09194 -0.97762 -0.98545 -3.08357 1.12521 3.09141 0.99329 -1.08111 1.25920 -0.91060 -2.94521 -2.83375 1.27964 -0.75498 -1.01497 1.11140 -3.05824 1.09654 -3.06027 -0.94673 -3.10281 -0.97644 1.13710 1.00836 3.05459 -1.11775 3.09413 -1.14282 0.96802 -1.11150 0.93473 3.04557 0.66180 -2.54825 2.83462 -0.37543 -1.38253 1.69060 -0.09591 3.04879 3.11288 -0.02561 -3.05073 0.07810 0.02232 -3.13203 -3.12855 0.01179 0.00996 -3.13288 3.13791 -0.00352 0.00907 -3.13236 0.00881 -3.14028 -3.13150 0.00259 3.12953 -0.00456 -0.01223 3.13687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000389 0.000056 0.003812 0.001043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.757852e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 14 8 9 11 29 5 6 7 8 16 17 9 18 19 10 20 21 22 23 24 25 11 12 13 14 26 15 27 15 28 1.8303 1.4734 1.4704 1.3888 1.0589 1.4982 1.494 1.5038 1.5361 1.1128 1.1049 1.5382 1.1061 1.1133 1.5226 1.1118 1.1091 1.1114 1.1016 1.1019 1.1118 1.4323 1.4129 1.4164 1.407 1.0953 1.4111 1.0937 1.409 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 11 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 4 4 4 10 10 20 2 2 2 5 5 22 2 2 2 6 6 24 7 7 11 3 3 10 10 10 14 11 11 15 1 1 12 13 13 14 2 3 4 4 4 5 5 5 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 29 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 11 12 12 10 13 13 14 26 26 15 27 27 12 15 15 14 28 28 109.7069 105.3162 110.5536 112.2701 112.5397 109.7489 110.0434 108.6069 109.6775 110.305 108.4368 109.7854 108.6989 110.4539 109.889 109.5725 108.4184 111.462 111.2449 106.1529 110.9057 109.4485 107.4197 110.956 109.9594 105.6217 109.9307 110.8831 109.4027 111.191 105.6732 109.8981 110.7978 109.8077 109.39 119.2673 121.2365 119.3838 120.4682 119.5692 119.9623 119.5489 120.2843 120.1626 120.3688 118.6982 120.9329 118.97 119.2876 121.7424 118.9757 120.5353 120.4875 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 9 9 8 8 8 29 29 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 20 20 21 21 7 7 12 12 7 7 11 11 3 3 10 10 10 10 26 26 11 11 27 27 1 1 12 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 9 9 9 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 22 23 6 24 25 10 13 8 16 17 8 16 17 9 18 19 9 18 19 10 20 21 10 20 21 2 22 23 2 22 23 2 22 23 2 24 25 2 24 25 2 24 25 11 12 11 12 11 12 3 13 3 13 14 26 14 26 15 27 15 27 1 15 1 15 14 28 14 28 13 28 13 59.0454 -62.7874 179.2731 -58.8614 -179.1469 62.9311 -12.8689 166.9501 56.7652 -64.0194 177.423 -176.6558 62.5595 -55.9981 -56.4695 -176.6976 64.4706 177.1017 56.8736 -61.9582 72.2241 -52.124 -168.6756 -162.2748 73.3771 -43.1745 -58.135 63.7146 -175.1838 62.8705 -175.2799 -54.1783 -177.7596 -55.91 65.1916 57.7872 174.9933 -64.0579 177.2898 -65.5041 55.4447 -63.6829 53.5232 174.472 37.8852 -145.9954 162.424 -21.4566 -79.2338 96.8856 -5.4751 174.7066 178.3327 -1.4856 -174.8126 4.4443 1.3023 -179.4407 -179.2456 0.6809 0.5743 -179.4992 179.7752 -0.2155 0.5173 -179.4733 0.5112 -179.9225 -179.4137 0.1527 179.3079 -0.2587 -0.7015 -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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57619999999991 AuxInfo=1/0/N:15,13,5,6,8,9,12,7,10,14,11,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.3/rA:29ClOONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s3s10;s10;s11;s1s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.849102 0.000000 5.841985 4.835647 0.000000 6.354323 2.853015 2.743025 0.000000 6.431438 2.447184 3.452957 1.501104 0.000000 7.636289 2.449347 3.908651 1.500510 2.460819 0.000000 5.195907 4.265058 2.991509 1.502406 2.479405 2.476265 0.000000 7.820207 1.442642 4.020591 2.466105 1.535771 2.875684 3.818566 0.000000 8.813906 1.440410 4.408683 2.465182 2.872178 1.537990 3.817067 2.396553 0.000000 3.998850 5.208840 2.450274 2.475479 3.061562 3.793478 1.507070 4.396492 4.921751 0.000000 4.486563 5.426244 1.359666 2.933062 3.499866 4.300359 2.562686 4.487267 5.121025 1.414766 0.000000 2.692814 6.328046 3.691706 3.699655 4.010534 4.950834 2.509652 5.453992 6.161571 1.401450 2.415805 0.000000 3.984880 6.680727 2.330117 4.317014 4.682768 5.708931 3.859727 5.607341 6.468405 2.466813 1.411949 2.814786 0.000000 1.726005 7.401591 4.116550 4.837524 5.042907 6.183741 3.791437 6.375990 7.289963 2.417797 2.760580 1.394107 2.402322 0.000000 2.697450 7.577031 3.612692 5.109382 5.347062 6.522697 4.341105 6.465281 7.443603 2.835873 2.419434 2.446933 1.388948 1.400937 0.000000 6.519349 2.759265 4.445656 2.183960 1.111305 2.775639 2.778115 2.180995 3.324048 3.534905 4.286691 4.204707 5.433308 5.337951 5.885703 0.000000 5.666145 3.407728 3.158083 2.132620 1.112713 3.418677 2.691975 2.185801 3.866563 2.681560 2.962207 3.472655 3.925541 4.289512 4.504036 1.788573 0.000000 7.841358 3.404618 3.973613 2.135082 3.419804 1.110748 2.694963 3.867181 2.182478 3.988565 4.427318 5.165799 5.820634 6.372060 6.667869 3.791306 4.248703 0.000000 7.787446 2.758158 4.833187 2.184403 2.774822 1.111682 2.777663 3.325160 2.180370 4.227756 5.006358 5.167725 6.398029 6.496512 7.041073 2.627781 3.789409 1.790341 0.000000 5.130825 4.530578 4.047301 2.186977 2.718493 2.857298 1.113202 4.163061 4.253013 2.166260 3.460220 2.617179 4.627574 4.005748 4.845881 2.550968 2.989618 3.213008 2.710703 0.000000 5.642849 4.805574 3.269417 2.135430 3.428177 2.602211 1.117415 4.597499 4.036354 2.137789 2.993962 3.062933 4.253852 4.273567 4.773677 3.738199 3.744826 2.339757 2.944956 1.783992 0.000000 7.978024 2.084312 3.519530 2.775082 2.202458 3.321421 4.155237 1.104364 2.688284 4.500506 4.240827 5.664606 5.258720 6.430879 6.280839 3.111659 2.519248 4.121327 4.033785 4.735161 4.846637 0.000000 8.231215 1.995994 4.930836 3.443905 2.204909 3.833110 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74380 1.22406 0.97418 1.01011 1.08436 0.92503 1.79054 1.79619 1.80250 0.22788 0.22750 0.22764 0.77302 0.84401 0.91722 0.68693 0.80796 0.96875 1.13234 0.85941 0.94622 0.88224 1.12388 1.30909 1.00041 0.33911 0.45472 0.18194 1.13223 0.85951 0.94101 0.89286 1.02498 1.17620 1.27642 0.22061 0.39325 0.50780 1.15950 0.83082 0.82997 0.79243 0.90552 1.16686 0.90650 0.11854 0.42728 0.06827 1.17432 0.81419 0.73254 0.62009 0.92985 0.91312 0.79317 0.12034 0.17061 0.06435 1.17433 0.81419 0.73374 0.61338 0.81392 0.93082 0.88839 0.04220 0.18344 0.14569 1.17432 0.81410 0.72864 0.68500 0.81800 0.91639 0.90654 0.05034 0.22668 0.17532 1.17438 0.81416 0.74678 0.60460 0.77245 0.94923 0.87988 0.06312 0.18950 0.13810 1.17438 0.81414 0.74565 0.60515 0.93753 0.92638 0.73781 0.15934 0.16937 0.05703 1.17426 0.81399 0.74611 0.35824 0.90096 0.89995 0.82990 -0.09699 -0.22285 0.21283 1.17439 0.81385 0.77120 0.33512 0.85354 0.87626 0.82671 0.01794 0.06248 0.17128 1.17433 0.81399 0.74755 0.53490 0.90326 0.93619 0.80013 0.04243 0.23795 0.21431 1.17432 0.81406 0.75102 0.53097 0.90062 0.94095 0.79909 0.02178 0.16773 0.23317 1.17432 0.81400 0.74773 0.61202 0.84293 0.89399 0.87463 -0.00507 -0.01452 0.22902 1.17436 0.81406 0.75245 0.51271 0.93987 0.89830 0.79177 0.14650 -0.04260 0.21804 0.51101 0.27235 0.50828 0.25136 0.51151 0.26898 0.51127 0.27644 0.51265 0.26543 0.50783 0.25514 0.51487 0.28115 0.51428 0.26167 0.51453 0.26316 0.51541 0.28773 0.51538 0.22702 0.51263 0.22836 0.51405 0.23251 0.44235 0.17158 2.4959 0.9872 1.2462 2.9593 -108.4408 -97.3221 -92.4226 3.4946 7.0938 2.8919 -9.0456 2.0731 6.9726 3.4946 7.0938 2.8919 72.9900 -17.9878 -3.2021 26.0542 -50.4388 23.4656 41.1535 -7.6468 -2.2493 -4.7815 -5275.7495 -774.0894 -444.7001 206.7455 187.2133 151.8000 -2.2736 -16.0204 -25.4936 -932.5090 -894.4430 -209.2286 22.4517 6.6646 49.4716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57619999999991 AuxInfo=1/0/N:15,13,5,6,8,9,12,7,10,14,11,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.3/rA:29ClOONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s3s10;s10;s11;s1s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.088487 0.000000 6.028684 4.698996 0.000000 6.517168 2.904166 2.583252 0.000000 6.641777 2.479791 3.324276 1.498163 0.000000 7.812431 2.482656 3.689204 1.493987 2.459289 0.000000 5.349128 4.322666 2.886407 1.503814 2.492704 2.493162 0.000000 8.018902 1.473366 3.882036 2.481810 1.536113 2.879338 3.838905 0.000000 8.995403 1.470435 4.197335 2.480719 2.876570 1.538234 3.841065 2.407096 0.000000 4.117425 5.288762 2.449022 2.501057 3.104907 3.817422 1.522595 4.438631 4.955791 0.000000 4.640073 5.440633 1.388832 2.906792 3.500320 4.245709 2.549935 4.475203 5.071829 1.432314 0.000000 2.797233 6.447672 3.728579 3.753942 4.097441 5.018061 2.558444 5.532691 6.233604 1.412871 2.456336 0.000000 4.115958 6.704251 2.424147 4.299476 4.701517 5.659309 3.851457 5.607406 6.420045 2.466598 1.416394 2.833121 0.000000 1.830301 7.523363 4.198473 4.891688 5.142337 6.240443 3.841361 6.461176 7.350556 2.436555 2.809798 1.407049 2.429572 0.000000 2.803273 7.656225 3.715863 5.132244 5.415615 6.528375 4.364807 6.515740 7.451660 2.845267 2.453233 2.459878 1.411116 1.408978 0.000000 6.775003 2.760222 4.318833 2.150683 1.112753 2.747348 2.772801 2.179221 3.302564 3.580510 4.301807 4.316019 5.480920 5.477246 5.993667 0.000000 5.872176 3.435311 3.099690 2.126387 1.104865 3.409043 2.694925 2.181350 3.865595 2.723528 2.991844 3.551322 3.977424 4.394401 4.595065 1.799053 0.000000 7.982758 3.434183 3.741467 2.124863 3.411568 1.106108 2.705033 3.864845 2.178831 3.994478 4.347996 5.209183 5.737177 6.395513 6.636009 3.758494 4.232173 0.000000 7.975692 2.769786 4.620549 2.152653 2.756449 1.113306 2.775622 3.315782 2.180139 4.241965 4.956095 5.236340 6.359181 6.564208 7.059956 2.575597 3.761908 1.800300 0.000000 5.317356 4.569449 3.943658 2.170092 2.711968 2.882191 1.111821 4.163633 4.274378 2.182330 3.460689 2.689932 4.640924 4.088751 4.899454 2.527407 2.966053 3.241910 2.719857 0.000000 5.803663 4.815414 3.157320 2.102309 3.408627 2.565811 1.109142 4.580838 4.009426 2.161731 2.980928 3.121621 4.244978 4.330243 4.799671 3.693003 3.731518 2.305014 2.894113 1.790164 0.000000 8.114686 2.126969 3.354223 2.763565 2.181475 3.294193 4.139774 1.111413 2.683453 4.498366 4.178056 5.690033 5.201367 6.454585 6.269117 3.100678 2.496863 4.082915 4.003661 4.705854 4.798032 0.000000 8.389075 2.063595 4.770804 3.445153 2.186212 3.861933 4.666516 1.101588 3.333599 5.156783 5.233043 6.090257 6.238248 6.952940 7.039805 2.490152 2.565991 4.898407 4.105167 4.828347 5.510090 1.806152 0.000000 9.936695 2.062013 5.206507 3.442807 3.858268 2.187267 4.667870 3.335050 1.101933 5.905784 6.091522 7.152786 7.456886 8.325362 8.478151 4.089086 4.897623 2.563438 2.485562 4.989165 4.685451 3.669701 4.114440 0.000000 9.110115 2.123941 3.726675 2.764711 3.294832 2.182051 4.144297 2.683151 1.111807 5.026015 4.831267 6.395070 6.094342 7.371656 7.265713 3.995273 4.090126 2.488330 3.100568 4.809249 4.241536 2.477857 3.667326 1.806613 0.000000 2.918221 6.690911 4.624196 4.100414 4.376862 5.195580 2.779053 5.894882 6.514844 2.181009 3.454186 1.095332 3.928370 2.174464 3.447439 4.317694 3.970486 5.418371 5.181823 2.467094 3.306254 6.236178 6.391477 7.346598 6.844169 0.000000 4.988054 7.089116 2.638725 4.930005 5.317432 6.223796 4.712979 5.985649 6.792505 3.449714 2.165703 3.926692 1.093747 3.430165 2.185006 6.209619 4.606572 6.262182 7.037184 5.589312 5.038564 5.391721 6.608876 7.828568 6.301361 5.021992 0.000000 2.933088 8.648528 4.601954 6.197210 6.422976 7.599244 5.458160 7.456389 8.474539 3.939016 3.446983 3.447979 2.180841 2.178406 1.093810 7.010307 5.544020 7.692238 8.149499 5.974051 5.864704 7.144665 7.924174 9.512664 8.232758 4.345185 2.529074 0.000000 6.394456 3.744770 1.058900 1.597250 2.505100 2.650317 2.279532 3.077617 3.198806 2.417416 1.956285 3.817708 3.258374 4.597234 4.401057 3.479616 2.593996 2.829837 3.593285 3.303677 2.613140 2.734451 4.061812 4.218159 2.876218 4.528541 3.638383 5.378997 0.000000 1.3384790 0.2322979 0.2204323 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= 178 178 178 178 178 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6774 LenP2D= 22645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.96D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1091.67300483858 -1091.73111234855 -0.058107509961 -1091.87122207474 -0.140109726193 -1091.86819706555 0.003025009191 -1091.89435308819 -0.026156022640 -1091.89499617651 -0.000643088322 -1091.89505532692 -0.000059150414 -1091.89506310280 -0.000007775878 -1091.89518603946 -0.000122936657 -1091.89518571930 0.000000320155 -1091.89518627771 -0.000000558407 -1091.89518637529 -0.000000097584 -1091.89518638463 -0.000000009333 -1091.89518638506 -0.000000000435 -1091.89518638507 -0.000000000013 -1091.89518638507 -0.000000000002 -1091.89518639 16 1.088054124694e+03 -4.759657429037e+03 1.483321120106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.81974357e-01 3.88388466e-01 4.90295388e-01 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038917917 0.029134327 -0.004211254 0.015974766 0.008759219 -0.006867180 0.035541550 -0.016130508 0.006665072 0.002532857 0.009665505 0.007697391 -0.007423510 -0.010370002 -0.006205427 0.000444772 -0.009886900 0.003801693 0.003314173 -0.008128535 0.005912201 -0.000739639 0.006559454 -0.008949777 0.007314325 0.005686975 0.007322712 -0.000577822 0.005457469 -0.000468980 -0.008126159 -0.001460774 -0.002539123 -0.000135332 0.001539308 -0.000050773 0.002518345 -0.000572224 0.000396504 0.018126622 -0.014794153 0.002225081 -0.007682392 -0.001837134 -0.002159850 0.001703856 0.001212557 0.003800424 0.003614753 0.000144092 0.002463233 -0.000491767 0.000224808 -0.002658761 -0.001396993 0.001866832 -0.002812330 0.001454145 -0.000092336 -0.001870733 0.004337259 -0.000173777 -0.004565976 -0.005428631 -0.003650161 -0.001271891 -0.007377736 -0.002402992 -0.001699401 -0.002994313 -0.003375829 0.006376028 -0.002542395 -0.004634551 0.004432780 0.000350393 0.002990828 0.000609205 0.001017391 -0.002476786 -0.000490389 -0.002337749 -0.000218540 -0.000789795 -0.012072852 0.006963825 -0.004090683 0.038917917 0.008619360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1091.90917309659 -1091.90936515489 -0.000192058303 -1091.90935406567 0.000011089222 -1091.90936765532 -0.000013589655 -1091.90948063267 -0.000112977342 -1091.90948057294 0.000000059727 -1091.90948075676 -0.000000183826 -1091.90948091193 -0.000000155163 -1091.90948092998 -0.000000018048 -1091.90948093029 -0.000000000315 -1091.90948093029 -0.000000000004 -1091.90948093030 -0.000000000002 -1091.90948093 12 1.087544271995e+03 -4.741140741794e+03 1.474301137509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.01407 0.14676 0.09779 0.44449 0.06617 0.53990 -0.52554 0.07683 -0.70632 -0.40793 0.91794 1.43451 -0.27867 0.80638 -0.42077 0.99838 0.93626 0.48997 -0.05376 0.47620 0.07481 -0.90776 0.82846 0.00518 -0.86018 -0.37037 0.45341 -0.50659 0.83850 -0.86050 1.09299 1.07101 0.24946 -0.26990 0.53200 1.09297 0.32082 -0.29363 0.30467 0.00543 0.74540 3.76295 -0.17398 0.56780 0.60479 -0.29263 0.50647 -0.22100 -0.41695 -0.00982 0.01319 -0.01568 -0.04282 -0.03259 -0.02760 0.02560 -0.05056 0.05578 0.09541 -0.02648 -0.01977 0.01346 -0.00767 -0.02479 -0.11958 -0.02168 -0.08605 -0.00802 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22403 0.97450 1.01047 1.08580 0.92907 1.78890 1.79615 1.80260 0.22848 0.22793 0.22794 0.74593 0.83808 0.91476 0.70876 0.84659 0.98623 1.13243 0.85934 0.95101 0.90102 1.10595 1.30478 0.98888 0.34019 0.45631 0.19848 1.13230 0.85942 0.94374 0.90826 1.01284 1.17742 1.26148 0.21865 0.39661 0.51533 1.15943 0.83088 0.81988 0.79534 0.91638 1.16843 0.91746 0.13831 0.42389 0.08789 1.17432 0.81418 0.73322 0.61307 0.93239 0.91238 0.79214 0.11833 0.17236 0.06588 1.17433 0.81419 0.73437 0.61035 0.81098 0.93570 0.88755 0.04286 0.18011 0.14316 1.17432 0.81410 0.72844 0.68298 0.81198 0.91776 0.90725 0.04952 0.22233 0.17128 1.17440 0.81416 0.74408 0.61995 0.76016 0.94697 0.88350 0.06094 0.17847 0.14120 1.17440 0.81415 0.74300 0.62098 0.93252 0.91780 0.74033 0.15728 0.15838 0.06262 1.17430 0.81402 0.74489 0.38766 0.88907 0.89568 0.82659 -0.08519 -0.20921 0.21841 1.17444 0.81389 0.76868 0.35673 0.84557 0.87528 0.81191 0.00972 0.07735 0.17159 1.17435 0.81403 0.74820 0.54786 0.89523 0.93570 0.79427 0.03726 0.23400 0.22047 1.17434 0.81410 0.75009 0.54080 0.89345 0.93606 0.79728 0.01942 0.17015 0.24131 1.17446 0.81402 0.74381 0.64791 0.80158 0.87673 0.86475 -0.01105 -0.03020 0.22793 1.17439 0.81410 0.75346 0.52666 0.93533 0.89206 0.78530 0.14196 -0.04000 0.22195 0.51058 0.26929 0.51054 0.24319 0.51245 0.26146 0.51060 0.27224 0.51211 0.26253 0.51024 0.24736 0.51103 0.28210 0.51459 0.25730 0.51474 0.25885 0.51153 0.28764 0.51247 0.23027 0.51076 0.23616 0.51176 0.23447 0.43678 0.16259 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.080034 -0.238386 -0.426058 -0.257889 -0.328261 -0.333607 -0.479962 -0.323827 -0.321458 0.343781 0.094843 -0.401382 -0.337003 -0.109937 -0.205211 0.220135 0.246279 0.226091 0.217168 0.225356 0.242406 0.206868 0.228114 0.226413 0.200834 0.257257 0.253076 0.253764 0.400629 0.00000 1.17536346e+00 5.06201416e-01 4.57064665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9875 1.2866 1.1617 3.4540 -110.6553 -98.0417 -92.2012 4.9877 7.3827 3.2260 -10.3559 2.2577 8.0982 4.9877 7.3827 3.2260 90.0838 -17.0869 -4.5945 25.2406 -54.7329 26.4802 45.9989 -7.3271 -3.2849 -5.3820 -5540.6469 -757.4702 -437.4903 240.0148 209.4714 180.6222 0.5103 -9.0857 -25.3977 -962.0946 -920.9601 -208.1649 19.5808 7.8918 56.3311 0 -1091.9094809 4.905E-9 1.084E-4 -7.6993869,1.6785426,6.0208444,3.7082497,5.4888875,2.3984299 C01 [X(C11H14Cl1N1O2)] 1.1753635 0.5062014 0.4570647 @ 0.000008380 -0.000005335 -0.000015465 0.000018939 -0.000101388 -0.000011800 -0.000041678 -0.000202032 -0.000037388 0.000072311 0.000052556 -0.000093339 -0.000095834 -0.000051385 -0.000061490 -0.000009966 -0.000075406 0.000084283 -0.000132767 -0.000001079 0.000156522 -0.000000317 0.000036328 0.000096917 -0.000041423 0.000109321 -0.000015185 -0.000192348 0.000317184 -0.000077921 -0.000061689 -0.000130588 -0.000063395 0.000207371 -0.000322685 0.000013403 -0.000287318 0.000283780 0.000001971 -0.000047146 0.000201523 0.000024754 0.000443655 -0.000256273 0.000046157 0.000024826 0.000050869 0.000063875 0.000038371 -0.000028767 -0.000008895 0.000036157 -0.000021613 -0.000042409 0.000003314 0.000059460 -0.000024240 0.000041610 0.000033964 -0.000050050 -0.000038381 -0.000001751 -0.000024103 0.000032478 -0.000014839 0.000022411 -0.000012682 -0.000012159 -0.000005439 -0.000000188 -0.000030078 0.000014690 -0.000004440 -0.000004191 -0.000024216 0.000057040 0.000092346 0.000023255 -0.000024983 -0.000048448 -0.000018356 -0.000045364 -0.000045010 -0.000030036 0.000052075 0.000115697 0.000055489 213.57619999999991 AuxInfo=1/0/N:15,13,5,6,8,9,12,7,10,14,11,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.3/rA:29ClOONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s3s10;s10;s11;s1s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000225455 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57619999999991 0 1 AuxInfo=1/0/N:15,13,5,6,8,9,12,7,10,14,11,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.3/rA:29ClOONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s3s10;s10;s11;s1s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21537.inp" -scrdir="/scratch/" chk=000225455-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 000225455 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000482 0.000122 0.037533 0.008868 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.647178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.3858255946 186 428 186 60 60 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57619999999991 AuxInfo=1/0/N:15,13,5,6,8,9,12,7,10,14,11,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.3/rA:29ClOONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s3s10;s10;s11;s1s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.088486 0.000000 6.028684 4.698997 0.000000 6.517168 2.904166 2.583252 0.000000 6.641777 2.479790 3.324277 1.498163 0.000000 7.812431 2.482656 3.689204 1.493987 2.459289 0.000000 5.349128 4.322666 2.886407 1.503814 2.492704 2.493163 0.000000 8.018902 1.473366 3.882035 2.481810 1.536113 2.879337 3.838905 0.000000 8.995403 1.470436 4.197335 2.480720 2.876570 1.538234 3.841065 2.407096 0.000000 4.117425 5.288763 2.449022 2.501056 3.104907 3.817422 1.522595 4.438631 4.955791 0.000000 4.640073 5.440633 1.388833 2.906793 3.500321 4.245710 2.549936 4.475203 5.071830 1.432314 0.000000 2.797232 6.447672 3.728580 3.753941 4.097441 5.018061 2.558444 5.532691 6.233604 1.412871 2.456336 0.000000 4.115957 6.704251 2.424147 4.299476 4.701517 5.659309 3.851457 5.607405 6.420045 2.466598 1.416393 2.833121 0.000000 1.830300 7.523363 4.198473 4.891688 5.142337 6.240443 3.841361 6.461176 7.350556 2.436556 2.809798 1.407049 2.429572 0.000000 2.803272 7.656225 3.715864 5.132244 5.415615 6.528376 4.364807 6.515740 7.451661 2.845267 2.453233 2.459878 1.411116 1.408978 0.000000 6.775003 2.760222 4.318834 2.150684 1.112754 2.747349 2.772802 2.179221 3.302564 3.580511 4.301808 4.316020 5.480920 5.477246 5.993668 0.000000 5.872176 3.435310 3.099690 2.126387 1.104865 3.409043 2.694925 2.181349 3.865595 2.723528 2.991844 3.551322 3.977424 4.394402 4.595065 1.799053 0.000000 7.982758 3.434183 3.741468 2.124864 3.411568 1.106108 2.705034 3.864845 2.178831 3.994478 4.347997 5.209183 5.737177 6.395514 6.636010 3.758494 4.232173 0.000000 7.975691 2.769786 4.620549 2.152654 2.756449 1.113307 2.775622 3.315782 2.180139 4.241966 4.956095 5.236340 6.359181 6.564208 7.059956 2.575597 3.761908 1.800301 0.000000 5.317356 4.569449 3.943658 2.170091 2.711968 2.882191 1.111820 4.163633 4.274378 2.182330 3.460689 2.689932 4.640924 4.088751 4.899454 2.527407 2.966052 3.241910 2.719856 0.000000 5.803663 4.815414 3.157320 2.102308 3.408626 2.565811 1.109142 4.580837 4.009426 2.161731 2.980929 3.121621 4.244978 4.330244 4.799671 3.693003 3.731518 2.305014 2.894113 1.790164 0.000000 8.114686 2.126970 3.354223 2.763565 2.181476 3.294193 4.139774 1.111413 2.683454 4.498366 4.178056 5.690033 5.201367 6.454585 6.269117 3.100678 2.496863 4.082915 4.003661 4.705854 4.798032 0.000000 8.389075 2.063595 4.770805 3.445153 2.186212 3.861933 4.666517 1.101588 3.333600 5.156783 5.233044 6.090258 6.238248 6.952940 7.039806 2.490152 2.565991 4.898407 4.105167 4.828346 5.510090 1.806153 0.000000 9.936695 2.062014 5.206506 3.442807 3.858268 2.187266 4.667870 3.335050 1.101932 5.905784 6.091522 7.152786 7.456886 8.325362 8.478151 4.089086 4.897623 2.563437 2.485562 4.989165 4.685451 3.669701 4.114439 0.000000 9.110115 2.123942 3.726675 2.764712 3.294832 2.182051 4.144298 2.683151 1.111807 5.026016 4.831267 6.395070 6.094342 7.371656 7.265713 3.995274 4.090126 2.488331 3.100569 4.809249 4.241536 2.477856 3.667326 1.806613 0.000000 2.918221 6.690910 4.624195 4.100413 4.376861 5.195580 2.779052 5.894881 6.514844 2.181008 3.454185 1.095331 3.928370 2.174464 3.447438 4.317694 3.970486 5.418371 5.181822 2.467094 3.306254 6.236177 6.391477 7.346597 6.844169 0.000000 4.988054 7.089117 2.638725 4.930005 5.317432 6.223797 4.712980 5.985649 6.792505 3.449714 2.165703 3.926693 1.093747 3.430166 2.185007 6.209620 4.606572 6.262183 7.037184 5.589312 5.038565 5.391720 6.608877 7.828568 6.301361 5.021992 0.000000 2.933088 8.648527 4.601955 6.197210 6.422975 7.599244 5.458159 7.456388 8.474539 3.939016 3.446983 3.447979 2.180841 2.178406 1.093810 7.010307 5.544020 7.692238 8.149499 5.974051 5.864704 7.144665 7.924173 9.512664 8.232757 4.345184 2.529074 0.000000 6.394457 3.744770 1.058900 1.597250 2.505100 2.650317 2.279533 3.077617 3.198805 2.417417 1.956285 3.817709 3.258374 4.597234 4.401058 3.479617 2.593996 2.829837 3.593285 3.303677 2.613140 2.734451 4.061812 4.218159 2.876217 4.528541 3.638383 5.378997 0.000000 C11H14ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57619999999991 AuxInfo=1/0/N:15,13,5,6,8,9,12,7,10,14,11,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.3/rA:29ClOONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s3s10;s10;s11;s1s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3384788 0.2322979 0.2204323 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= 7503 NPrTT= 37484 LenC2= 6774 LenP2D= 22645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.96D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 177 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1091.70048704160 -1091.74174456700 -0.041257525404 -1091.87515893826 -0.133414371259 -1091.87139008458 0.003768853678 -1091.90829486094 -0.036904776358 -1091.90919494229 -0.000900081356 -1091.90933154417 -0.000136601873 -1091.90935151452 -0.000019970349 -1091.90935324510 -0.000001730586 -1091.90945477472 -0.000101529617 -1091.90945486633 -0.000000091607 -1091.90945485952 0.000000006805 -1091.90945500182 -0.000000142302 -1091.90945501087 -0.000000009048 -1091.90945501143 -0.000000000558 -1091.90945501147 -0.000000000043 -1091.90945501149 -0.000000000014 -1091.90945501 17 1.087544175426e+03 -4.741140377301e+03 1.474300921269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510275. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.40D-15 1.11D-09 XBig12= 2.96D+02 1.03D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.40D-15 1.11D-09 XBig12= 8.37D+01 2.20D+00. 87 vectors produced by pass 2 Test12= 8.40D-15 1.11D-09 XBig12= 4.65D-01 1.44D-01. 87 vectors produced by pass 3 Test12= 8.40D-15 1.11D-09 XBig12= 4.85D-04 3.41D-03. 59 vectors produced by pass 4 Test12= 8.40D-15 1.11D-09 XBig12= 1.01D-07 2.26D-05. 7 vectors produced by pass 5 Test12= 8.40D-15 1.11D-09 XBig12= 6.07D-12 2.78D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.11D-09 XBig12= 1.49D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 416 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.966 5.930 130.563 -14.801 4.971 94.611 313.279 24.938 266.638 -36.145 9.413 152.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1512.900S Sat Dec 9 23:58:08 2017 -100.69469 -18.77670 -18.75676 -14.04354 -9.96376 -9.96014 -9.95759 -9.95690 -9.95564 -9.95082 -9.94587 -9.92471 -9.91968 -9.91688 -9.90694 -9.17370 -6.99941 -6.98566 -6.98555 -0.95241 -0.94402 -0.87350 -0.80160 -0.75422 -0.72283 -0.71410 -0.67057 -0.65017 -0.61119 -0.60494 -0.55804 -0.53417 -0.53242 -0.48618 -0.46365 -0.45293 -0.44517 -0.44281 -0.43437 -0.41607 -0.40324 -0.39751 -0.38760 -0.37970 -0.37579 -0.36710 -0.35141 -0.34154 -0.33919 -0.33375 -0.32387 -0.31381 -0.29620 -0.27544 -0.26209 -0.25662 -0.23323 -0.22463 -0.21438 -0.18545 -0.04852 -0.02998 -0.00908 0.03118 0.05757 0.06577 0.08216 0.08891 0.09227 0.09737 0.10148 0.11521 0.12036 0.12756 0.13385 0.14009 0.14642 0.14979 0.15906 0.16278 0.16986 0.17358 0.18225 0.18779 0.19364 0.20619 0.21066 0.23092 0.23750 0.25115 0.25725 0.27054 0.28398 0.29313 0.29418 0.30299 0.31009 0.31694 0.32566 0.33966 0.34488 0.35245 0.35444 0.35889 0.36489 0.37136 0.38065 0.39206 0.39379 0.40763 0.41466 0.42063 0.42993 0.44396 0.45856 0.47900 0.48773 0.50113 0.52417 0.53409 0.54016 0.60109 0.61272 0.62114 0.63380 0.65860 0.68387 0.70011 0.70544 0.71807 0.74207 0.77974 0.78899 0.80057 0.84350 0.86224 0.87092 0.88736 0.89256 0.91037 0.92760 0.93481 0.95244 0.97393 0.98650 1.01015 1.03192 1.03776 1.04704 1.06435 1.09456 1.09889 1.12425 1.12907 1.13754 1.16232 1.16991 1.18527 1.21257 1.28205 1.30485 1.34637 1.41384 1.46896 1.51691 1.68369 1.78402 5.88389 5.91478 5.91822 8.81908 22.29477 22.45491 22.51298 22.53203 22.57157 22.57956 22.61947 22.62653 22.64983 22.69323 22.77425 31.50424 41.50556 41.58169 217.72139 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.080055 -0.238393 -0.426084 -0.257968 -0.328283 -0.333564 -0.479853 -0.323786 -0.321448 0.343576 0.095002 -0.401297 -0.336990 -0.109968 -0.205163 0.220155 0.246263 0.226091 0.217158 0.225344 0.242385 0.206858 0.228100 0.226407 0.200826 0.257251 0.253071 0.253756 0.400608 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N C C C C C C C C C C C -0.080055 -0.238393 -0.025475 -0.257968 0.138135 0.109685 -0.012125 0.111171 0.105785 0.343576 0.095002 -0.144046 -0.083919 -0.109968 0.048593 0.00000 1.13055466e+00 -6.42732857e-01 -3.93922510e-01 1.92965533e+02 5.92985416e+00 1.30563218e+02 -1.48008554e+01 4.97145399e+00 9.46105772e+01 -5.9824 -2.6411 -0.0021 -0.0017 0.0006 2.5918 40.0011 69.1596 69.9470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9537 69.1559 69.8994 132.5735 170.4490 192.0335 206.4623 248.8887 295.6870 311.8344 328.9683 348.7121 359.8354 429.7499 432.7103 455.0501 467.1524 473.5283 540.6038 598.1841 622.4663 642.2172 718.0257 752.8469 774.9063 808.3678 820.4891 841.4839 864.2595 876.0420 898.7656 943.3397 982.4415 992.8885 1023.9696 1049.8876 1071.3566 1078.1908 1096.3333 1102.4431 1114.0121 1117.0510 1150.7457 1181.8825 1196.3966 1214.5936 1242.1126 1251.7927 1268.1748 1283.1351 1295.3538 1322.8970 1339.6629 1351.0813 1357.6552 1370.4282 1373.3906 1409.7793 1448.3491 1450.0076 1455.9496 1458.0822 1462.5021 1468.7531 1511.1071 1590.0080 1624.4262 2448.6739 2931.2866 2938.8425 2944.2421 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